6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile

C11H15NO — CID 15937022

IUPAC6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile
SMILESCC(=O)C1CC(C)=C(C)CC1C#N
InChIInChI=1S/C11H15NO/c1-7-4-10(6-12)11(9(3)13)5-8(7)2/h10-11H,4-5H2,1-3H3
InChIKeySNDDMHXGCJPRHJ-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.46
Rot. Bonds1

About 6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile

6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile (PubChem CID 15937022) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile
PubChem CID15937022
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile
SMILESCC(=O)C1CC(C)=C(C)CC1C#N
InChIInChI=1S/C11H15NO/c1-7-4-10(6-12)11(9(3)13)5-8(7)2/h10-11H,4-5H2,1-3H3
InChIKeySNDDMHXGCJPRHJ-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-acetyl-3,4-dimethylcyclohex-3-ene-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 6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile?
The IUPAC name of 6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile (CID 15937022) is 6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile is CC(=O)C1CC(C)=C(C)CC1C#N.
What is the InChIKey of 6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile?
The InChIKey is SNDDMHXGCJPRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-7-4-10(6-12)11(9(3)13)5-8(7)2/h10-11H,4-5H2,1-3H3.
What are the key properties of 6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile?
6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3,4-dimethylcyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 15937022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).