4-(cyanomethyl)cyclohexane-1-carbonyl chloride

C9H12ClNO — CID 149240223

IUPAC4-(cyanomethyl)cyclohexane-1-carbonyl chloride
SMILESN#CCC1CCC(C(=O)Cl)CC1
InChIInChI=1S/C9H12ClNO/c10-9(12)8-3-1-7(2-4-8)5-6-11/h7-8H,1-5H2
InChIKeyXMAQNWULXQTIES-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.47
Rot. Bonds2

About 4-(cyanomethyl)cyclohexane-1-carbonyl chloride

4-(cyanomethyl)cyclohexane-1-carbonyl chloride (PubChem CID 149240223) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 4-(cyanomethyl)cyclohexane-1-carbonyl chloride.

Molecular Properties

Compound Name4-(cyanomethyl)cyclohexane-1-carbonyl chloride
PubChem CID149240223
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name4-(cyanomethyl)cyclohexane-1-carbonyl chloride
SMILESN#CCC1CCC(C(=O)Cl)CC1
InChIInChI=1S/C9H12ClNO/c10-9(12)8-3-1-7(2-4-8)5-6-11/h7-8H,1-5H2
InChIKeyXMAQNWULXQTIES-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(cyanomethyl)cyclohexane-1-carbonyl chloride 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 4-(cyanomethyl)cyclohexane-1-carbonyl chloride?
The IUPAC name of 4-(cyanomethyl)cyclohexane-1-carbonyl chloride (CID 149240223) is 4-(cyanomethyl)cyclohexane-1-carbonyl chloride.
What is the SMILES notation for 4-(cyanomethyl)cyclohexane-1-carbonyl chloride?
The canonical SMILES for 4-(cyanomethyl)cyclohexane-1-carbonyl chloride is N#CCC1CCC(C(=O)Cl)CC1.
What is the InChIKey of 4-(cyanomethyl)cyclohexane-1-carbonyl chloride?
The InChIKey is XMAQNWULXQTIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c10-9(12)8-3-1-7(2-4-8)5-6-11/h7-8H,1-5H2.
What are the key properties of 4-(cyanomethyl)cyclohexane-1-carbonyl chloride?
4-(cyanomethyl)cyclohexane-1-carbonyl chloride has a molecular weight of 185.65 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)cyclohexane-1-carbonyl chloride is sourced from PubChem (CID 149240223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).