3-(benzimidazol-1-yl)butanoic acid

C11H12N2O2 — CID 6486725

IUPAC3-(benzimidazol-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1cnc2ccccc21
InChIInChI=1S/C11H12N2O2/c1-8(6-11(14)15)13-7-12-9-4-2-3-5-10(9)13/h2-5,7-8H,6H2,1H3,(H,14,15)
InChIKeyKHIYKLPZLVFSAZ-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.07
Rot. Bonds3

About 3-(benzimidazol-1-yl)butanoic acid

3-(benzimidazol-1-yl)butanoic acid (PubChem CID 6486725) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)butanoic acid
PubChem CID6486725
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-(benzimidazol-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1cnc2ccccc21
InChIInChI=1S/C11H12N2O2/c1-8(6-11(14)15)13-7-12-9-4-2-3-5-10(9)13/h2-5,7-8H,6H2,1H3,(H,14,15)
InChIKeyKHIYKLPZLVFSAZ-UHFFFAOYSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(benzimidazol-1-yl)butanoate
CID 43536389
(3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid
CID 58653664
4-(benzimidazol-1-yl)pentan-2-ol
CID 64720389
1-butan-2-ylbenzimidazole;hydrochloride
CID 56832397
3-(benzimidazol-1-yl)-2-methylbutanoic acid
CID 79391700
4-(benzimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 64703858
N-[1-(benzimidazol-1-yl)ethyl]-N-ethylacetamide
CID 71618995
N-benzhydryl-2-(benzimidazol-1-yl)propanamide
CID 112781098
1-(benzimidazol-1-yl)propane-1,2-diol
CID 22018573
N-[2-[2-(benzimidazol-1-yl)propanoylamino]ethyl]benzamide
CID 42959454
3-(benzimidazol-1-yl)-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)butan-1-one
CID 46979953
methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate
CID 64705069

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)butanoic acid?
The IUPAC name of 3-(benzimidazol-1-yl)butanoic acid (CID 6486725) is 3-(benzimidazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(benzimidazol-1-yl)butanoic acid?
The canonical SMILES for 3-(benzimidazol-1-yl)butanoic acid is CC(CC(=O)O)n1cnc2ccccc21.
What is the InChIKey of 3-(benzimidazol-1-yl)butanoic acid?
The InChIKey is KHIYKLPZLVFSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-8(6-11(14)15)13-7-12-9-4-2-3-5-10(9)13/h2-5,7-8H,6H2,1H3,(H,14,15).
What are the key properties of 3-(benzimidazol-1-yl)butanoic acid?
3-(benzimidazol-1-yl)butanoic acid has a molecular weight of 204.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)butanoic acid is sourced from PubChem (CID 6486725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).