4-cyanocyclohexane-1-carboxylic acid

C8H11NO2 — CID 10130061

IUPAC4-cyanocyclohexane-1-carboxylic acid
SMILESN#CC1CCC(C(=O)O)CC1
InChIInChI=1S/C8H11NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-4H2,(H,10,11)
InChIKeyKJZWYCAIEUYAIW-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.40
Rot. Bonds1

About 4-cyanocyclohexane-1-carboxylic acid

4-cyanocyclohexane-1-carboxylic acid (PubChem CID 10130061) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-cyanocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-cyanocyclohexane-1-carboxylic acid
PubChem CID10130061
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-cyanocyclohexane-1-carboxylic acid
SMILESN#CC1CCC(C(=O)O)CC1
InChIInChI=1S/C8H11NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-4H2,(H,10,11)
InChIKeyKJZWYCAIEUYAIW-UHFFFAOYSA-N
XLogP1.40
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-cyanocyclohexane-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

Related Compounds

(1-Cyanocyclohexyl)acetic acid
CID 11073797
1-Cyanocyclohexane-1-carboxylic acid
CID 22640706
3-Cyanocyclohexane-1-carboxylic acid
CID 18417098
2-(3-Cyanocyclohexyl)acetic acid
CID 82413848
trans-4-(Cyanomethyl)cyclohexanecarboxylic Acid
CID 83669089
6-Cyanoheptanoic acid
CID 12743657
rac-(1R,2R)-2-cyanocyclohexane-1-carboxylic acid
CID 23423023
2-(3-Cyanocyclopentyl)acetic acid
CID 82416968
Methyl 4-(cyanomethyl)cyclohexane-1-carboxylate
CID 122359968
(S)-3-cyano-5-methylhexanoic acid
CID 9855540
Hexanoic acid, 3-cyano-5-methyl-, (3R)-
CID 11183782
3-Cyano-5-methylhexanoic acid
CID 12069395

Frequently Asked Questions

What is the IUPAC name of 4-cyanocyclohexane-1-carboxylic acid?
The IUPAC name of 4-cyanocyclohexane-1-carboxylic acid (CID 10130061) is 4-cyanocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-cyanocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-cyanocyclohexane-1-carboxylic acid is N#CC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-cyanocyclohexane-1-carboxylic acid?
The InChIKey is KJZWYCAIEUYAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-4H2,(H,10,11).
What are the key properties of 4-cyanocyclohexane-1-carboxylic acid?
4-cyanocyclohexane-1-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanocyclohexane-1-carboxylic acid is sourced from PubChem (CID 10130061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).