1.0
2010-04-08 22:11:31 UTC
2019-11-26 03:10:52 UTC
FDB014879
1H-Pyrrole-2-carboxaldehyde
Constituent of numerous plant subspecies including tea, coffee and various legumes. 1H-Pyrrole-2-carboxaldehyde is found in tea, coffee and coffee products, and pulses.
α-pyrrolaldehyde
1-Pyrrole-2-carboxaldehyde
1( H)-pyrrole carboxaldehyde
1(H)-Pyrrole carboxaldehyde
1H-Pyrrole-2-carbaldehyde
1H-pyrrole-2-carboxyaldehyde
2-carboxaldehyde-1H-pyrrole
2-Formylpyrrole
2-Pyrrolaldehyde
2-Pyrrolcarbaldehyde
2-Pyrrolecarbaldehyde
2-Pyrrolecarboxaldehyde
2-Pyrrolylcarboxaldehyde
a-Pyrrolaldehyde
alpha-Pyrrolaldehyde
Pyrrol-2-carboxaldehyde
Pyrrole-2-aldehyde
Pyrrole-2-carbaldehyde
Pyrrole-2-carboxaldehyde
Pyrrole-2-carboxaldehyde (8CI)
α-pyrrolaldehyde
C5H5NO
95.0993
95.037113787
1H-pyrrole-2-carbaldehyde
pyrrole-2-carboxaldehyde
1003-29-8
O=CC1=CC=CN1
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
ZSKGQVFRTSEPJT-UHFFFAOYSA-N
belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
Aryl-aldehydes
Organic compounds
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Aromatic heteromonocyclic compounds
Azacyclic compounds
Heteroaromatic compounds
Hydrocarbon derivatives
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Substituted pyrroles
Aromatic heteromonocyclic compound
Aryl-aldehyde
Azacycle
Heteroaromatic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Pyrrole
Substituted pyrrole
1,3-thiazole-2-carbaldehyde
pyrroles
logp
0.52
logs
0.50
solubility
3.04e+02 g/l
melting_point
Mp 50-51°
logp
0.69
pka_strongest_acidic
14.21
pka_strongest_basic
-7.5
iupac
1H-pyrrole-2-carbaldehyde
average_mass
95.0993
mono_mass
95.037113787
smiles
O=CC1=CC=CN1
formula
C5H5NO
inchi
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
inchikey
ZSKGQVFRTSEPJT-UHFFFAOYSA-N
polar_surface_area
32.86
refractivity
27.28
polarizability
9.3
rotatable_bond_count
1
acceptor_count
1
donor_count
1
physiological_charge
0
formal_charge
0
Specdb::MsIr
7065
Specdb::MsIr
7066
Specdb::MsIr
7067
Specdb::CMs
17494
Specdb::CMs
135390
Specdb::CMs
143124
Specdb::MsMs
60795
Specdb::MsMs
60796
Specdb::MsMs
60797
Specdb::MsMs
117207
Specdb::MsMs
117208
Specdb::MsMs
117209
Specdb::MsMs
2336032
Specdb::MsMs
2336033
Specdb::MsMs
2336034
Specdb::MsMs
2629643
Specdb::MsMs
2629644
Specdb::MsMs
2629645
HMDB36057
#<Reference:0x0000555675859820>
Arabica coffee
Type 1
specific
Coffea arabica
13443
Asparagus
Type 1
specific
Asparagus officinalis
4686
Beer
Type 2
specific
0.03
0.03
0.03
mg/100 g
Black tea
Type 1
Blackberry
Type 1
specific
Rubus
Coffee and coffee products
Unknown
generic
Evergreen blackberry
Type 1
specific
Rubus laciniatus
Green tea
Type 1
Herbal tea
Type 1
Pulses
Unknown
generic
Red tea
Type 1
Robusta coffee
Type 1
specific
Coffea canephora
49390
Tea
Type 1
specific
Camellia sinensis
4442
ethereal