3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid

C16H20N2O2 — CID 82791330

IUPAC3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC1(C)CCCC(n2cnc3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C16H20N2O2/c1-16(2)7-3-4-12(9-16)18-10-17-13-6-5-11(15(19)20)8-14(13)18/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeySBCZLCNZXXPUJO-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.88
Rot. Bonds2

About 3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid

3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid (PubChem CID 82791330) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
PubChem CID82791330
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
SMILESCC1(C)CCCC(n2cnc3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C16H20N2O2/c1-16(2)7-3-4-12(9-16)18-10-17-13-6-5-11(15(19)20)8-14(13)18/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeySBCZLCNZXXPUJO-UHFFFAOYSA-N
XLogP3.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,3-dimethylcyclohexyl)benzimidazole-5-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 3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid (CID 82791330) is 3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid is CC1(C)CCCC(n2cnc3ccc(C(=O)O)cc32)C1.
What is the InChIKey of 3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid?
The InChIKey is SBCZLCNZXXPUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2)7-3-4-12(9-16)18-10-17-13-6-5-11(15(19)20)8-14(13)18/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,19,20).
What are the key properties of 3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid?
3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82791330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).