4-(6-oxocyclohexen-1-yl)butanenitrile

C10H13NO — CID 24977686

IUPAC4-(6-oxocyclohexen-1-yl)butanenitrile
SMILESN#CCCCC1=CCCCC1=O
InChIInChI=1S/C10H13NO/c11-8-4-3-6-9-5-1-2-7-10(9)12/h5H,1-4,6-7H2
InChIKeyUZCCGLWMCXPJQC-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.36
Rot. Bonds3

About 4-(6-oxocyclohexen-1-yl)butanenitrile

4-(6-oxocyclohexen-1-yl)butanenitrile (PubChem CID 24977686) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-(6-oxocyclohexen-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-oxocyclohexen-1-yl)butanenitrile
PubChem CID24977686
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name4-(6-oxocyclohexen-1-yl)butanenitrile
SMILESN#CCCCC1=CCCCC1=O
InChIInChI=1S/C10H13NO/c11-8-4-3-6-9-5-1-2-7-10(9)12/h5H,1-4,6-7H2
InChIKeyUZCCGLWMCXPJQC-UHFFFAOYSA-N
XLogP2.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-oxocyclohexen-1-yl)butanenitrile?
The IUPAC name of 4-(6-oxocyclohexen-1-yl)butanenitrile (CID 24977686) is 4-(6-oxocyclohexen-1-yl)butanenitrile.
What is the SMILES notation for 4-(6-oxocyclohexen-1-yl)butanenitrile?
The canonical SMILES for 4-(6-oxocyclohexen-1-yl)butanenitrile is N#CCCCC1=CCCCC1=O.
What is the InChIKey of 4-(6-oxocyclohexen-1-yl)butanenitrile?
The InChIKey is UZCCGLWMCXPJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c11-8-4-3-6-9-5-1-2-7-10(9)12/h5H,1-4,6-7H2.
What are the key properties of 4-(6-oxocyclohexen-1-yl)butanenitrile?
4-(6-oxocyclohexen-1-yl)butanenitrile has a molecular weight of 163.22 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxocyclohexen-1-yl)butanenitrile is sourced from PubChem (CID 24977686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).