chempirical

3-Methyl-β-oxobenzenepropanenitrile

C10H9NOCAS 53882-81-8159.19 g/mol

Open in Covalent MOL file
ON
KetoneNitrile

Properties

Molecular formula
C10H9NO
Molar mass
159.19 g/mol
Exact mass
159.0684 Da
Melting point
74–75 °C
logP
2.09Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
53882-81-8
SMILES
Cc1cccc(C(=O)CC#N)c1
InChIKey
IVLKDYOTZMFMLO-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Benzenepropanenitrile, 3-methyl-β-oxo-
  • m-Toluoylacetonitrile
  • (3-Methylbenzoyl)acetonitrile
  • 3-Oxo-3-m-tolylpropionitrile
  • 3-Oxo-3-(3-methylphenyl)propanenitrile
  • 3-Oxo-3-m-tolylpropanenitrile
  • α-Cyano-3-methylacetophenone
  • 3-(3-Methylphenyl)-3-oxopropanenitrile

Work with 3-Methyl-β-oxobenzenepropanenitrile

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

Benzoylacetonitrile614-16-469 % similar 3-Methylbenzophenone643-65-253 % similar 2-Chloro-β-oxobenzenepropanenitrile40018-25-551 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-949 % similar 3′-Methylacetophenone585-74-049 % similar 3-Methylbenzoyl chloride1711-06-447 % similar (3-Methylphenyl)acetonitrile2947-60-647 % similar M-Toluic acid99-04-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

6-Quinolinemethanol100516-88-9 8-Amino-2-naphthol118-46-7 2-Quinolinemethanol1780-17-2 1-Methylindole-3-carboxaldehyde19012-03-4 Indole-3-acetaldehyde2591-98-2 1-Amino-2-naphthol2834-92-6 4-Methoxycinnamonitrile28446-68-6 α-Acetylbenzeneacetonitrile4468-48-8

Elsewhere

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