5-(Chloromethyl)-2-cyclohexylbenzonitrile

HCID 67211353

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1cc(CCl)ccc1C1CCCCC1
InChIKey: UXPPCVCZQMDWOU-UHFFFAOYSA-N
Molecular formula: C14H16ClN
Average molar mass: 233.73 g/mol

Names & identifiers

Preferred name: 5-(Chloromethyl)-2-cyclohexylbenzonitrile
IUPAC: 5-(chloromethyl)-2-cyclohexylbenzonitrile

Names & synonyms

5-(chloromethyl)-2-cyclohexylbenzonitrileSCHEMBL1919212UXPPCVCZQMDWOU-UHFFFAOYSA-NDB-196116956904-30-6

Database identifiers

PubChem CID: 67211353

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 261

Related reactions

9 records

New reaction record

HRID 148453As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 214105As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 515687As reactantuspto-grants-2015_08

HRID 948279As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1964105As reactantuspto-grants-2013_04

HRID 2040547As productuspto-grants-2013_11

HRID 2040548As reactantuspto-grants-2013_11

HRID 2274059As productuspto-grants-2015_09

Compound notes

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