chempirical

3-(3-Methoxyphenyl)-3-oxopropanenitrile

C10H9NO2CAS 21667-60-7175.19 g/mol

Open in Covalent MOL file
OON
EtherKetoneNitrile

Properties

Molecular formula
C10H9NO2
Molar mass
175.19 g/mol
Exact mass
175.0633 Da
logP
1.79Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
21667-60-7
SMILES
COC1=CC=CC(=C1)C(=O)CC#N
InChIKey
HWXOHKGATNULJP-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-13-9-4-2-3-8(7-9)10(12)5-6-11/h2-4,7H,5H2,1H3

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Names and synonyms

1 names
  • 3-Methoxybenzoylacetonitrile

Work with 3-(3-Methoxyphenyl)-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

4-Methoxybenzoylacetonitrile3672-47-768 % similar 3′-Methoxypropiophenone37951-49-864 % similar 2-Bromo-3′-methoxyacetophenone5000-65-763 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-863 % similar 3-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-860 % similar 3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-960 % similar Benzoylacetonitrile614-16-458 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-555 % 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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