1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile

C9H12ClNO — CID 83262250

IUPAC1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile
SMILESN#CC1(CCCl)CCCCC1=O
InChIInChI=1S/C9H12ClNO/c10-6-5-9(7-11)4-2-1-3-8(9)12/h1-6H2
InChIKeyHJIBDBKXAJDQFT-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.27
Rot. Bonds2

About 1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile

1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile (PubChem CID 83262250) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile
PubChem CID83262250
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile
SMILESN#CC1(CCCl)CCCCC1=O
InChIInChI=1S/C9H12ClNO/c10-6-5-9(7-11)4-2-1-3-8(9)12/h1-6H2
InChIKeyHJIBDBKXAJDQFT-UHFFFAOYSA-N
XLogP2.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethyl)-2-oxocyclohexane-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 1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile (CID 83262250) is 1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile is N#CC1(CCCl)CCCCC1=O.
What is the InChIKey of 1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile?
The InChIKey is HJIBDBKXAJDQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c10-6-5-9(7-11)4-2-1-3-8(9)12/h1-6H2.
What are the key properties of 1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile?
1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile has a molecular weight of 185.65 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 83262250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).