3-(2-Oxo-1-phenylcyclohexyl)propanenitrile

HCID 263383

Notes Reactions

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Basic information

CAS: 32231-10-0
Standard SMILES: N#CCCC1(c2ccccc2)CCCCC1=O
InChIKey: ULQSBYHOJARFRN-UHFFFAOYSA-N
Molecular formula: C15H17NO
Average molar mass: 227.3 g/mol
Monoisotopic mass: 227.13101416

Names & identifiers

Preferred name: 3-(2-Oxo-1-phenylcyclohexyl)propanenitrile
IUPAC: 3-(2-oxo-1-phenylcyclohexyl)propanenitrile

Names & synonyms

3-(2-oxo-1-phenylcyclohexyl)propanenitrile32231-10-0NSC97792SCHEMBL435389DTXSID80294743ULQSBYHOJARFRN-UHFFFAOYSA-NNSC-977922-phenyl-2-(2-cyanoethyl)cyclohexanone

Database identifiers

CAS: 32231-10-0
PubChem CID: 263383
DTXSID: DTXSID80294743

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 321

Related reactions

6 records

New reaction record

HRID 71226As productuspto-grants-2014_09

HRID 71227As reactantuspto-grants-2014_09

HRID 714238As productuspto-grants-2015_11

HRID 714239As reactantuspto-grants-2015_11

HRID 1125784As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1391246As reactantuspto-grants-1979_02

Compound notes

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