4-[2-(4-oxocyclohexyl)ethyl]benzonitrile

C15H17NO — CID 19739318

IUPAC4-[2-(4-oxocyclohexyl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(=O)CC2)cc1
InChIInChI=1S/C15H17NO/c16-11-14-5-3-12(4-6-14)1-2-13-7-9-15(17)10-8-13/h3-6,13H,1-2,7-10H2
InChIKeyYATVXQYRIRTCCM-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.25
Rot. Bonds3

About 4-[2-(4-oxocyclohexyl)ethyl]benzonitrile

4-[2-(4-oxocyclohexyl)ethyl]benzonitrile (PubChem CID 19739318) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-[2-(4-oxocyclohexyl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-oxocyclohexyl)ethyl]benzonitrile
PubChem CID19739318
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name4-[2-(4-oxocyclohexyl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(=O)CC2)cc1
InChIInChI=1S/C15H17NO/c16-11-14-5-3-12(4-6-14)1-2-13-7-9-15(17)10-8-13/h3-6,13H,1-2,7-10H2
InChIKeyYATVXQYRIRTCCM-UHFFFAOYSA-N
XLogP3.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-oxocyclohexyl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(4-oxocyclohexyl)ethyl]benzonitrile (CID 19739318) is 4-[2-(4-oxocyclohexyl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-oxocyclohexyl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-oxocyclohexyl)ethyl]benzonitrile is N#Cc1ccc(CCC2CCC(=O)CC2)cc1.
What is the InChIKey of 4-[2-(4-oxocyclohexyl)ethyl]benzonitrile?
The InChIKey is YATVXQYRIRTCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c16-11-14-5-3-12(4-6-14)1-2-13-7-9-15(17)10-8-13/h3-6,13H,1-2,7-10H2.
What are the key properties of 4-[2-(4-oxocyclohexyl)ethyl]benzonitrile?
4-[2-(4-oxocyclohexyl)ethyl]benzonitrile has a molecular weight of 227.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-oxocyclohexyl)ethyl]benzonitrile is sourced from PubChem (CID 19739318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).