3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid

C12H14N2O3 — CID 82784319

IUPAC3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCC(C)Cn1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H14N2O3/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyLBPMNHWGWCEKQH-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.68
Rot. Bonds3

About 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid

3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82784319) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82784319
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCC(C)Cn1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H14N2O3/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyLBPMNHWGWCEKQH-UHFFFAOYSA-N
XLogP1.68
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82784319) is 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid is CC(C)Cn1c(=O)[nH]c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is LBPMNHWGWCEKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82784319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).