4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid

C11H11N3O3 — CID 96582906

IUPAC4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid
SMILESNc1nc2ccccc2n1C(=O)CCC(=O)O
InChIInChI=1S/C11H11N3O3/c12-11-13-7-3-1-2-4-8(7)14(11)9(15)5-6-10(16)17/h1-4H,5-6H2,(H2,12,13)(H,16,17)
InChIKeyZBOSRAATHWITTD-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.12
Rot. Bonds3

About 4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid

4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid (PubChem CID 96582906) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid
PubChem CID96582906
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid
SMILESNc1nc2ccccc2n1C(=O)CCC(=O)O
InChIInChI=1S/C11H11N3O3/c12-11-13-7-3-1-2-4-8(7)14(11)9(15)5-6-10(16)17/h1-4H,5-6H2,(H2,12,13)(H,16,17)
InChIKeyZBOSRAATHWITTD-UHFFFAOYSA-N
XLogP1.12
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 5063672
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1-(2-aminobenzimidazol-1-yl)-2,2-dimethylpropan-1-one
CID 87845510
2-amino-N-ethylbenzimidazole-1-carboxamide
CID 12526522
(2-aminobenzimidazol-1-yl)-(4-chlorophenyl)methanone
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1-(2-aminobenzimidazol-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 17384308
(2-aminobenzimidazol-1-yl)-(1-benzofuran-2-yl)methanone
CID 112528084
1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one
CID 54137227
2-amino-N-(1H-benzimidazol-2-yl)benzimidazole-1-carboxamide
CID 159257765
(2-aminobenzimidazol-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
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CID 82358872

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid (CID 96582906) is 4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid is Nc1nc2ccccc2n1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid?
The InChIKey is ZBOSRAATHWITTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-11-13-7-3-1-2-4-8(7)14(11)9(15)5-6-10(16)17/h1-4H,5-6H2,(H2,12,13)(H,16,17).
What are the key properties of 4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid?
4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid has a molecular weight of 233.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 96582906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).