3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid

C14H18N2O3 — CID 106329261

IUPAC3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCCC(C)(CC)n1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C14H18N2O3/c1-4-14(3,5-2)16-11-9(12(17)18)7-6-8-10(11)15-13(16)19/h6-8H,4-5H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyHTWRKHMCTBRZJB-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.56
Rot. Bonds4

About 3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid

3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 106329261) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID106329261
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCCC(C)(CC)n1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C14H18N2O3/c1-4-14(3,5-2)16-11-9(12(17)18)7-6-8-10(11)15-13(16)19/h6-8H,4-5H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyHTWRKHMCTBRZJB-UHFFFAOYSA-N
XLogP2.56
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-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-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 106329261) is 3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid is CCC(C)(CC)n1c(=O)[nH]c2cccc(C(=O)O)c21.
What is the InChIKey of 3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is HTWRKHMCTBRZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-14(3,5-2)16-11-9(12(17)18)7-6-8-10(11)15-13(16)19/h6-8H,4-5H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 106329261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).