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

C12H14N2O3 — CID 112576480

IUPAC3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)Cn1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C12H14N2O3/c1-7(2)6-14-10-8(11(15)16)4-3-5-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyHGDXBNAEAUUVKH-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.68
Rot. Bonds3

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

3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 112576480) 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-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID112576480
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)Cn1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C12H14N2O3/c1-7(2)6-14-10-8(11(15)16)4-3-5-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyHGDXBNAEAUUVKH-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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Related Compounds

3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 113466586
4-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one
CID 117209124
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106277630
3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931543
3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931647
3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931695
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931736
4-(3-methoxy-2-methylpropyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931619
3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931656
3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115990309
3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931682
3-(3-methylpentan-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106329261

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 112576480) is 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid is CC(C)Cn1c(=O)[nH]c2cccc(C(=O)O)c21.
What is the InChIKey of 3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is HGDXBNAEAUUVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(2)6-14-10-8(11(15)16)4-3-5-9(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-4-carboxylic acid?
3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-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-4-carboxylic acid is sourced from PubChem (CID 112576480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).