2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile

C12H17NO — CID 15917107

IUPAC2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile
SMILESCC(=O)C1CCC=CC1C(C)(C)C#N
InChIInChI=1S/C12H17NO/c1-9(14)10-6-4-5-7-11(10)12(2,3)8-13/h5,7,10-11H,4,6H2,1-3H3
InChIKeyZOQKHBDSGCXVRD-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.71
Rot. Bonds2

About 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile

2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile (PubChem CID 15917107) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile
PubChem CID15917107
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile
SMILESCC(=O)C1CCC=CC1C(C)(C)C#N
InChIInChI=1S/C12H17NO/c1-9(14)10-6-4-5-7-11(10)12(2,3)8-13/h5,7,10-11H,4,6H2,1-3H3
InChIKeyZOQKHBDSGCXVRD-UHFFFAOYSA-N
XLogP2.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile 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 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile (CID 15917107) is 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile is CC(=O)C1CCC=CC1C(C)(C)C#N.
What is the InChIKey of 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile?
The InChIKey is ZOQKHBDSGCXVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9(14)10-6-4-5-7-11(10)12(2,3)8-13/h5,7,10-11H,4,6H2,1-3H3.
What are the key properties of 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile?
2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile has a molecular weight of 191.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetylcyclohex-2-en-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 15917107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).