4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile

C18H21NO — CID 56637470

IUPAC4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(CCC=CC=O)CC2)cc1
InChIInChI=1S/C18H21NO/c19-14-16-7-11-18(12-8-16)17-9-5-15(6-10-17)4-2-1-3-13-20/h1,3,7-8,11-13,15,17H,2,4-6,9-10H2
InChIKeyJPGCPLFGHCESEN-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.37
Rot. Bonds5

About 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile

4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile (PubChem CID 56637470) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
PubChem CID56637470
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(CCC=CC=O)CC2)cc1
InChIInChI=1S/C18H21NO/c19-14-16-7-11-18(12-8-16)17-9-5-15(6-10-17)4-2-1-3-13-20/h1,3,7-8,11-13,15,17H,2,4-6,9-10H2
InChIKeyJPGCPLFGHCESEN-UHFFFAOYSA-N
XLogP4.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate
CID 19612930
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19769013
4-[4-(3-fluoroprop-2-enyl)cyclohexyl]benzonitrile
CID 54020861
(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
CID 67642976
(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613894
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile
CID 54125534
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-(3-hept-4-enoxypropyl)cyclohexyl]benzonitrile
CID 54041694
4-[4-[2-[(E)-oct-5-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19768969

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile (CID 56637470) is 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile is N#Cc1ccc(C2CCC(CCC=CC=O)CC2)cc1.
What is the InChIKey of 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile?
The InChIKey is JPGCPLFGHCESEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c19-14-16-7-11-18(12-8-16)17-9-5-15(6-10-17)4-2-1-3-13-20/h1,3,7-8,11-13,15,17H,2,4-6,9-10H2.
What are the key properties of 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile?
4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile has a molecular weight of 267.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 56637470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).