2-(3H-benzimidazole-5-carbonyl)butanoic acid

C12H12N2O3 — CID 116922875

IUPAC2-(3H-benzimidazole-5-carbonyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H12N2O3/c1-2-8(12(16)17)11(15)7-3-4-9-10(5-7)14-6-13-9/h3-6,8H,2H2,1H3,(H,13,14)(H,16,17)
InChIKeyPJXHHBXAYISVNC-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.86
Rot. Bonds4

About 2-(3H-benzimidazole-5-carbonyl)butanoic acid

2-(3H-benzimidazole-5-carbonyl)butanoic acid (PubChem CID 116922875) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(3H-benzimidazole-5-carbonyl)butanoic acid.

Molecular Properties

Compound Name2-(3H-benzimidazole-5-carbonyl)butanoic acid
PubChem CID116922875
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(3H-benzimidazole-5-carbonyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H12N2O3/c1-2-8(12(16)17)11(15)7-3-4-9-10(5-7)14-6-13-9/h3-6,8H,2H2,1H3,(H,13,14)(H,16,17)
InChIKeyPJXHHBXAYISVNC-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one
CID 116916037
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
CID 63731791
2-(3H-benzimidazole-5-carbonylamino)-3-methylbutanoic acid
CID 24700991
3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166620
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
N-butan-2-yl-N-butyl-3H-benzimidazole-5-carboxamide
CID 60959614
2-(3H-benzimidazole-5-carbonylamino)-2-ethylbutanoic acid
CID 79806287
N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide
CID 115664865
1-(3H-benzimidazol-5-yl)-2-(dipropylamino)ethanone
CID 82052598

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazole-5-carbonyl)butanoic acid?
The IUPAC name of 2-(3H-benzimidazole-5-carbonyl)butanoic acid (CID 116922875) is 2-(3H-benzimidazole-5-carbonyl)butanoic acid.
What is the SMILES notation for 2-(3H-benzimidazole-5-carbonyl)butanoic acid?
The canonical SMILES for 2-(3H-benzimidazole-5-carbonyl)butanoic acid is CCC(C(=O)O)C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-(3H-benzimidazole-5-carbonyl)butanoic acid?
The InChIKey is PJXHHBXAYISVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-8(12(16)17)11(15)7-3-4-9-10(5-7)14-6-13-9/h3-6,8H,2H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-(3H-benzimidazole-5-carbonyl)butanoic acid?
2-(3H-benzimidazole-5-carbonyl)butanoic 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 2-(3H-benzimidazole-5-carbonyl)butanoic acid is sourced from PubChem (CID 116922875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).