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

C12H12N2O3 — CID 82052609

IUPAC4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
SMILESCc1nc2ccc(C(=O)CCC(=O)O)cc2[nH]1
InChIInChI=1S/C12H12N2O3/c1-7-13-9-3-2-8(6-10(9)14-7)11(15)4-5-12(16)17/h2-3,6H,4-5H2,1H3,(H,13,14)(H,16,17)
InChIKeyIFUJIKYUWIZERI-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.92
Rot. Bonds4

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

4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid (PubChem CID 82052609) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
PubChem CID82052609
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
SMILESCc1nc2ccc(C(=O)CCC(=O)O)cc2[nH]1
InChIInChI=1S/C12H12N2O3/c1-7-13-9-3-2-8(6-10(9)14-7)11(15)4-5-12(16)17/h2-3,6H,4-5H2,1H3,(H,13,14)(H,16,17)
InChIKeyIFUJIKYUWIZERI-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 39104462
4-amino-1-(2-methyl-3H-benzimidazol-5-yl)pentan-1-one
CID 116916248
1-(2-methyl-3H-benzimidazol-5-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052621
4-(2-cyclopropyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052773
3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 116915767
3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
CID 116852883
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805
4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid
CID 84816240
2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116827124
3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 10292083
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
2-(4,5-dihydro-1H-imidazol-2-yl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116826199

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid (CID 82052609) is 4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid is Cc1nc2ccc(C(=O)CCC(=O)O)cc2[nH]1.
What is the InChIKey of 4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid?
The InChIKey is IFUJIKYUWIZERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-13-9-3-2-8(6-10(9)14-7)11(15)4-5-12(16)17/h2-3,6H,4-5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid?
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82052609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).