3-(3-Chlorophenyl)-3-oxopropanenitrile

C₉H₆ClNOCAS 21667-62-9179.60 g/mol

Open in Covalent MOL file

Aryl halide Ketone Nitrile

Properties

Molecular formula: C₉H₆ClNO
Molar mass: 179.60 g/mol
Exact mass: 179.0138 Da
logP: 2.44Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

21667-62-9

SMILES

C1=CC(=CC(=C1)Cl)C(=O)CC#N

InChIKey

IUDFNNHFARLIPF-UHFFFAOYSA-N

InChI

InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2

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Names and synonyms

1 names

3-Chlorobenzoylacetonitrile

Work with 3-(3-Chlorophenyl)-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

3-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-867 % similar Benzoylacetonitrile614-16-466 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-865 % similar 3-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-760 % similar 2,3'-Dichloroacetophenone21886-56-660 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-560 % similar 1-(3-Chlorophenyl)-1-propanone34841-35-558 % similar 2-Bromo-1-(3-chlorophenyl)ethanone41011-01-258 % similar

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

Same formula

5-Chloro-8-hydroxyquinoline130-16-5 8-Chloroquinolin-2(1H)-one23981-25-1 2-Chloro-β-oxobenzenepropanenitrile40018-25-5 7-Chloro-4-hydroxyquinoline86-99-7

Elsewhere

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