5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid

C12H14N2O3 — CID 67478166

IUPAC5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid
SMILESCc1ccc2c([nH]c(=O)n2C(C)C)c1C(=O)O
InChIInChI=1S/C12H14N2O3/c1-6(2)14-8-5-4-7(3)9(11(15)16)10(8)13-12(14)17/h4-6H,1-3H3,(H,13,17)(H,15,16)
InChIKeyILPCWLLCKOETBA-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.92
Rot. Bonds2

About 5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid

5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid (PubChem CID 67478166) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid
PubChem CID67478166
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid
SMILESCc1ccc2c([nH]c(=O)n2C(C)C)c1C(=O)O
InChIInChI=1S/C12H14N2O3/c1-6(2)14-8-5-4-7(3)9(11(15)16)10(8)13-12(14)17/h4-6H,1-3H3,(H,13,17)(H,15,16)
InChIKeyILPCWLLCKOETBA-UHFFFAOYSA-N
XLogP1.92
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid (CID 67478166) is 5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid is Cc1ccc2c([nH]c(=O)n2C(C)C)c1C(=O)O.
What is the InChIKey of 5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid?
The InChIKey is ILPCWLLCKOETBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-6(2)14-8-5-4-7(3)9(11(15)16)10(8)13-12(14)17/h4-6H,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid?
5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxo-1-propan-2-yl-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 67478166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).