chempirical

3-(4-Methylphenyl)-3-oxopropanenitrile

C10H9NOCAS 7391-28-8159.19 g/mol

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ON
KetoneNitrile

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
7391-28-8
SMILES
CC1=CC=C(C=C1)C(=O)CC#N
InChIKey
AIECDYDQPCANJK-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3

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Names and synonyms

1 names
  • 4-Methylbenzoylacetonitrile

Work with 3-(4-Methylphenyl)-3-oxopropanenitrile

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

Benzoylacetonitrile614-16-467 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-866 % similar 4-Bromobenzoylacetonitrile4592-94-364 % similar 4-Chlorobenzoylacetonitrile4640-66-864 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-964 % similar 4-Methoxybenzoylacetonitrile3672-47-763 % similar 3-(4-tert-Butylphenyl)-3-oxopropanenitrile475270-04-363 % similar 4′-Methylpropiophenone5337-93-956 % 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 3-Methylquinoline N-oxide1873-55-8 1-Methylindole-3-carboxaldehyde19012-03-4 Indole-3-acetaldehyde2591-98-2 1-Isoquinolinemethanol27311-63-3 1-Amino-2-naphthol2834-92-6

Elsewhere

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