3-[1-(2-Methoxyphenyl)-2-oxocyclohexyl]propanenitrile

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Basic information

CAS: 2702-83-2
Standard SMILES: COc1ccccc1C1(CCC#N)CCCCC1=O
InChIKey: ZRLJEKRKBSPTAS-UHFFFAOYSA-N
Molecular formula: C16H19NO2
Average molar mass: 257.33 g/mol
Monoisotopic mass: 257.14157885

Names & identifiers

Preferred name: 3-[1-(2-Methoxyphenyl)-2-oxocyclohexyl]propanenitrile
IUPAC: 3-[1-(2-methoxyphenyl)-2-oxocyclohexyl]propanenitrile

Names & synonyms

2702-83-24954-04-53-[1-(2-methoxyphenyl)-2-oxocyclohexyl]propanenitrileNSC12252DTXSID10964245NSC-12252DS-000233CYCLOHEXANEPROPANENITRILE,1-(2-METHOXYPHENYL)-2-OXO-

Database identifiers

CAS: 2702-83-2、4954-04-5
PubChem CID: 224031
DTXSID: DTXSID10964245

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 370

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Compound notes

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