4-(cyanomethyl)cyclohexane-1-carboxylic acid

C9H13NO2 — CID 83669089

IUPAC4-(cyanomethyl)cyclohexane-1-carboxylic acid
SMILESN#CCC1CCC(C(=O)O)CC1
InChIInChI=1S/C9H13NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h7-8H,1-5H2,(H,11,12)
InChIKeyKGVMMEPISGEXJS-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.79
Rot. Bonds2

About 4-(cyanomethyl)cyclohexane-1-carboxylic acid

4-(cyanomethyl)cyclohexane-1-carboxylic acid (PubChem CID 83669089) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-(cyanomethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyanomethyl)cyclohexane-1-carboxylic acid
PubChem CID83669089
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-(cyanomethyl)cyclohexane-1-carboxylic acid
SMILESN#CCC1CCC(C(=O)O)CC1
InChIInChI=1S/C9H13NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h7-8H,1-5H2,(H,11,12)
InChIKeyKGVMMEPISGEXJS-UHFFFAOYSA-N
XLogP1.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(cyanomethyl)cyclohexane-1-carboxylic acid 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-carboxylic acid?
The IUPAC name of 4-(cyanomethyl)cyclohexane-1-carboxylic acid (CID 83669089) is 4-(cyanomethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyanomethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyanomethyl)cyclohexane-1-carboxylic acid is N#CCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(cyanomethyl)cyclohexane-1-carboxylic acid?
The InChIKey is KGVMMEPISGEXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h7-8H,1-5H2,(H,11,12).
What are the key properties of 4-(cyanomethyl)cyclohexane-1-carboxylic acid?
4-(cyanomethyl)cyclohexane-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83669089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).