Record Information
Version1.0
Creation date2010-04-08 22:09:28 UTC
Update date2019-11-26 03:04:34 UTC
Primary IDFDB011113
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Methylpyrrole
Description1-Methylpyrrole belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole. 1-Methylpyrrole is a herbal, powerful, and smoky tasting compound. 1-Methylpyrrole has been detected, but not quantified in, corns (Zea mays) and tamarinds (Tamarindus indica). This could make 1-methylpyrrole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Methylpyrrole.
CAS Number96-54-8
Structure
Thumb
Synonyms
SynonymSource
1-Methyl-1H-pyrroleHMDB
1-Methyl-pyrroleHMDB
1-MethylpyrrolHMDB
MethylpyrroleHMDB
N-MethylpyrrolHMDB
N-MethylpyrroleHMDB
1-MethylpyrroleMeSH
1H-Pyrrole, 1-methyl-biospider
N-methylpyrrolbiospider
N-methylpyrrolebiospider
Pyrrole, 1-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.81 g/LALOGPS
logP1.31ALOGPS
logP1.28ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.71 m³·mol⁻¹ChemAxon
Polarizability9.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H7N
IUPAC name1-methyl-1H-pyrrole
InChI IdentifierInChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
InChI KeyOXHNLMTVIGZXSG-UHFFFAOYSA-N
Isomeric SMILESCN1C=CC=C1
Average Molecular Weight81.1158
Monoisotopic Molecular Weight81.057849229
Classification
Description Belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentN-methylpyrroles
Alternative Parents
Substituents
  • N-methylpyrrole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.04%; H 8.70%; N 17.27%DFC
Melting PointNot Available
Boiling PointBp 112-113°DFC
Experimental Water SolubilityNot Available
Experimental logP1.21HANSCH,C ET AL. (1995)
Experimental pKapKa -2.9DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-Methylpyrrole, non-derivatized, GC-MS Spectrumsplash10-001l-9000000000-66817af0d2cc99d62d59Spectrum
GC-MS1-Methylpyrrole, non-derivatized, GC-MS Spectrumsplash10-001l-9000000000-66817af0d2cc99d62d59Spectrum
Predicted GC-MS1-Methylpyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-01eeb3925929d7a2c1abSpectrum
Predicted GC-MS1-Methylpyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0aor-9000000000-d9fd7d383a038d210818Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-a5e9f1997783857484d1Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-ddf29c10ee54d93ac7ffSpectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-3ecfe042a7afd37593e6Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-b3f001d10fa4c35e44b3Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-9c22ecccbf72dee391d1Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-8228ca6d70f1e0ceadd0Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-beed304594970beec6fdSpectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00lr-9000000000-3804c81dd037bb6adb76Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-014i-9000000000-5fca6071f63490cd601bSpectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-001i-9000000000-3d4dd4fd182d5e3dcae5Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-001i-9000000000-4e904f8f4f434457fe7cSpectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-001i-9000000000-7a6907cd6bd5074b3aecSpectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-001i-9000000000-46bb89aec61b88f29b79Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-001i-9000000000-389f6a2badc31c3225b0Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-001i-9000000000-a1b573f4e8cb324e0e59Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-001i-9000000000-677f545816a084f645b1Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0159-9000000000-f5efaa51c668770a79c6Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-014i-9000000000-488497a7a34b50e0cd45Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-307cb6030576d389b173Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-14ed23cd44c811fda910Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-3d80dc4a9591fa832ca3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-200eceeead8bda25aaafSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-94fe30d5585bc33974e7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w30-9000000000-c5ed6444ef5329db45beSpectrum
NMRNot Available
ChemSpider ID7031
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7304
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33113
CRC / DFC (Dictionary of Food Compounds) IDFZG61-Q:FZG61-Q
EAFUS IDNot Available
Dr. Duke IDN-METHYLPYRROLE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDMR3
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1047331
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
powerful
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).