1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanone

C8H11NOCAS 2386-25-6137.18 g/mol

Open in Covalent MOL file
OHN
Ketone

Properties

Molecular formula
C8H11NO
Molar mass
137.18 g/mol
Exact mass
137.0841 Da
Melting point
139 °C
Boiling point
170–173 °C (at 12 Torr)
logP
1.83Crippen estimate
Polar surface area
32.9 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
2386-25-6
SMILES
CC(=O)c1c(C)c[nH]c1C
InChIKey
VGZCKCJMYREIKA-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3

Weigh it out

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Names and synonyms

9 names
  • Ethanone, 1-(2,4-dimethyl-1H-pyrrol-3-yl)-
  • Ketone, 2,4-dimethylpyrrol-3-yl methyl
  • 2,4-Dimethyl-3-acetylpyrrole
  • 3-Acetyl-2,4-dimethylpyrrole
  • 2,4-Dimethylpyrrol-3-yl methyl ketone
  • NSC 10759
  • 1-(2,4-Dimethyl-1-hydro-pyrrol-3-yl)ethanone
  • 3-Acetyl-2,4-dimethyl-1H-pyrrole
  • 1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethan-1-one

Work with 1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanone

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

Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2199-51-151 % similar 2′,4′,6′-Trimethylacetophenone1667-01-247 % similar 2′,4′,6′-Trimethylacetophenone51885-97-347 % similar 3-Acetyl-2,4-dimethylfuran32933-07-643 % similar 1-(2,3,4,5,6-Pentamethylphenyl)ethanone2040-01-940 % similar 1-(2,4,5-Trimethylphenyl)ethanone2040-07-539 % similar 2-Acetylpyrrole1072-83-938 % similar 3-tert-Butyl-2,4-dimethyl-1H-pyrrole151464-91-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxy-2-methylaniline102-50-1 2-(4-Aminophenyl)ethanol104-10-9 2-Methoxy-N-methyaniline10541-78-3 para-Cresidine120-71-8 N-(2-Hydroxyethyl)aniline122-98-5 4-Amino-alpha-methylbenzenemethanol14572-89-5 P-Phenetidine156-43-4 3-Methoxy-4-methylaniline16452-01-0

Elsewhere

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