4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid

C12H12N2O3 — CID 116918445

IUPAC4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C12H12N2O3/c1-7(12(16)17)4-11(15)8-2-3-9-10(5-8)14-6-13-9/h2-3,5-7H,4H2,1H3,(H,13,14)(H,16,17)
InChIKeyFMFNUOBEVZENIC-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.86
Rot. Bonds4

About 4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid

4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 116918445) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
PubChem CID116918445
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc2nc[nH]c2c1)C(=O)O
InChIInChI=1S/C12H12N2O3/c1-7(12(16)17)4-11(15)8-2-3-9-10(5-8)14-6-13-9/h2-3,5-7H,4H2,1H3,(H,13,14)(H,16,17)
InChIKeyFMFNUOBEVZENIC-UHFFFAOYSA-N
XLogP1.86
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958
2-(3H-benzimidazole-5-carbonyl)butanoic acid
CID 116922875
4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one
CID 116916037
3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
CID 116852980
1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one
CID 82052582
1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one
CID 116830801
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
3-[3-(3-carboxybutanoyl)phenyl]benzoic acid
CID 138046644
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid
CID 116918442
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid (CID 116918445) is 4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid is CC(CC(=O)c1ccc2nc[nH]c2c1)C(=O)O.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is FMFNUOBEVZENIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7(12(16)17)4-11(15)8-2-3-9-10(5-8)14-6-13-9/h2-3,5-7H,4H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid?
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 116918445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).