2-(2-Chlorophenyl)-2-nitrocyclohexanone

C₁₂H₁₂ClNO₃CAS 2079878-75-2253.68 g/mol

Open in Covalent MOL file

Aryl halide Ketone Nitro

Properties

Molecular formula: C₁₂H₁₂ClNO₃
Molar mass: 253.68 g/mol
Exact mass: 253.0506 Da
logP: 2.96Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 0 / 3
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

2079878-75-2

SMILES

C1CCC(C(=O)C1)(C2=CC=CC=C2Cl)[N+](=O)[O-]

InChIKey

OBRSWNBWMZPYHU-UHFFFAOYSA-N

InChI

InChI=1S/C12H12ClNO3/c13-10-6-2-1-5-9(10)12(14(16)17)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8H2

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Work with 2-(2-Chlorophenyl)-2-nitrocyclohexanone

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

Ketamine hydrochloride1867-66-952 % similar (R)-(+)-Ketamine hydrochloride33795-24-352 % similar 2-(2-Fluorophenyl)-2-(methylamino)cyclohexanone111982-50-438 % similar 1-Bromocyclopentyl-o-chlorophenyl ketone6740-86-935 % similar Deschloroketamine hydrochloride4631-27-035 % similar 4-Chloro-3-nitrobenzophenone56107-02-933 % similar 2-(2-Chlorophenyl)cyclohexan-1-one91393-49-632 % similar 2-Nitrochlorobenzene88-73-332 % similar

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

Same formula

1-[(4-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid96449-92-2

Elsewhere

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