chempirical

3-(4-Cyanophenyl)propanoic acid

C10H9NO2CAS 42287-94-5175.19 g/mol

Open in Covalent MOL file
OHON
Carboxylic acidNitrile

Properties

Molecular formula
C10H9NO2
Molar mass
175.19 g/mol
Exact mass
175.0633 Da
logP
1.58Crippen estimate
Polar surface area
61.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Identifiers

CAS number
42287-94-5
SMILES
C1=CC(=CC=C1CCC(=O)O)C#N
InChIKey
RHIGOXBTMPLABF-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-6H2,(H,12,13)

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Names and synonyms

1 names
  • 3-(4-Cyanophenyl)-propionic acid

Work with 3-(4-Cyanophenyl)propanoic 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

4-Cyanophenylacetic acid5462-71-572 % similar 1,4-Benzenedipropanoic acid4251-21-268 % similar Phenylpropanoic acid501-52-061 % similar Phloretic acid501-97-358 % similar N-(4-Cyanophenyl)glycine42288-26-657 % similar 3-(4-Methylphenyl)propionic acid1505-50-656 % similar 3-(4-Iodophenyl)propionic acid1643-29-456 % similar 3-(4-Bromophenyl)propionic acid1643-30-756 % 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 2,3,4,5-Tetrahydro-1H-1-benzazepine-2,5-dione16511-38-9 4-Hydroxy-1-methyl-2(1H)-quinolinone1677-46-9

Elsewhere

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