chempirical

3-(1-Cyanoethyl)benzoic acid

C10H9NO2CAS 5537-71-3175.19 g/mol

Open in Covalent MOL file
NOOH
Carboxylic acidNitrile

Properties

Molecular formula
C10H9NO2
Molar mass
175.19 g/mol
Exact mass
175.0633 Da
logP
2.01Crippen estimate
Polar surface area
61.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
5537-71-3
SMILES
CC(C#N)c1cccc(C(=O)O)c1
InChIKey
IRYIYPWRXROPSX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)

Weigh it out

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

Names and synonyms

6 names
  • Benzoic acid, 3-(1-cyanoethyl)-
  • Benzoic acid, m-(1-cyanoethyl)-
  • 2-(3-Carboxyphenyl)propionitrile
  • m-(1-Cyanoethyl)benzoic acid
  • NSC 113992
  • DF 2107Y

Work with 3-(1-Cyanoethyl)benzoic acid

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

3-Benzoyl-α-methylbenzeneacetonitrile42872-30-068 % similar Isophthalic acid121-91-551 % similar 3-Cyanobenzoic acid1877-72-151 % similar 2-Phenylpropionitrile1823-91-250 % similar [1,1′-Biphenyl]-3-carboxylic acid716-76-748 % similar M-Toluic acid99-04-748 % similar 3-Acetylbenzoic acid586-42-546 % similar 3-Phenoxybenzoic acid3739-38-645 % similar

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

Same formula

Methyl indole-5-carboxylate1011-65-0 5-Methylindole-2-carboxylic acid10241-97-1 Methyl 4-cyano-2-methylbenzoate103261-67-2 5-Methoxyindole-3-carboxaldehyde10601-19-1 Methyl 1H-indole-2-carboxylate1202-04-6 1-Methyl-1H-indole-2-carboxylic acid16136-58-6 4-Hydroxy-1-methyl-2(1H)-quinolinone1677-46-9 4-Methyl-1H-indole-2-carboxylic acid18474-57-2

Elsewhere

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