3-acetylcyclohexane-1-carbonitrile

C9H13NO — CID 118513837

IUPAC3-acetylcyclohexane-1-carbonitrile
SMILESCC(=O)C1CCCC(C#N)C1
InChIInChI=1S/C9H13NO/c1-7(11)9-4-2-3-8(5-9)6-10/h8-9H,2-5H2,1H3
InChIKeySGDNXWSFFWLTPY-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.91
Rot. Bonds1

About 3-acetylcyclohexane-1-carbonitrile

3-acetylcyclohexane-1-carbonitrile (PubChem CID 118513837) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-acetylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-acetylcyclohexane-1-carbonitrile
PubChem CID118513837
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-acetylcyclohexane-1-carbonitrile
SMILESCC(=O)C1CCCC(C#N)C1
InChIInChI=1S/C9H13NO/c1-7(11)9-4-2-3-8(5-9)6-10/h8-9H,2-5H2,1H3
InChIKeySGDNXWSFFWLTPY-UHFFFAOYSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-acetylcyclohexane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetylcyclohexane-1-carbonitrile?
The IUPAC name of 3-acetylcyclohexane-1-carbonitrile (CID 118513837) is 3-acetylcyclohexane-1-carbonitrile.
What is the SMILES notation for 3-acetylcyclohexane-1-carbonitrile?
The canonical SMILES for 3-acetylcyclohexane-1-carbonitrile is CC(=O)C1CCCC(C#N)C1.
What is the InChIKey of 3-acetylcyclohexane-1-carbonitrile?
The InChIKey is SGDNXWSFFWLTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-7(11)9-4-2-3-8(5-9)6-10/h8-9H,2-5H2,1H3.
What are the key properties of 3-acetylcyclohexane-1-carbonitrile?
3-acetylcyclohexane-1-carbonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylcyclohexane-1-carbonitrile is sourced from PubChem (CID 118513837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).