3-Acetylpyrrole

C6H7NOCAS 1072-82-8109.13 g/mol

Open in Covalent MOL file
ONH
Ketone

Properties

Molecular formula
C6H7NO
Molar mass
109.13 g/mol
Exact mass
109.0528 Da
logP
1.22Crippen estimate
Polar surface area
32.9 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1072-82-8
SMILES
CC(=O)C1=CNC=C1
InChIKey
KHHSXHXUQVNBGA-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3

Weigh it out

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Work with 3-Acetylpyrrole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

P-Methylacetophenone122-00-956 % similar 1,4-Diacetylbenzene1009-61-654 % similar Acetophenone98-86-254 % similar 1,3-Diacetylbenzene6781-42-652 % similar Pyrrole-3-carboxylic acid931-03-352 % similar 4-Acetyl-4'-methylbiphenyl5748-38-950 % similar 3′-Methylacetophenone585-74-048 % similar 4,4'-Diacetylbiphenyl787-69-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Hydroxy-3-methylpyridine1003-56-1 4-Methylpyridine N-oxide1003-67-4 2-Hydroxy-5-methylpyridine1003-68-5 3-Methylpyridine N-oxide1003-73-2 3-Pyridinemethanol100-55-0 Phenylhydroxylamine100-65-2 2-Acetylpyrrole1072-83-9 3-Hydroxy-4-methylpyridine1121-19-3

Elsewhere

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