3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid

C13H16N2O3 — CID 70277464

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-2-5-9(8-12(16)17)15-11-7-4-3-6-10(11)14-13(15)18/h3-4,6-7,9H,2,5,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyKFBSHJUYQQYURK-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.15
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid

3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid (PubChem CID 70277464) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid
PubChem CID70277464
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H16N2O3/c1-2-5-9(8-12(16)17)15-11-7-4-3-6-10(11)14-13(15)18/h3-4,6-7,9H,2,5,8H2,1H3,(H,14,18)(H,16,17)
InChIKeyKFBSHJUYQQYURK-UHFFFAOYSA-N
XLogP2.15
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid (CID 70277464) is 3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid is CCCC(CC(=O)O)n1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid?
The InChIKey is KFBSHJUYQQYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-5-9(8-12(16)17)15-11-7-4-3-6-10(11)14-13(15)18/h3-4,6-7,9H,2,5,8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid?
3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)hexanoic acid is sourced from PubChem (CID 70277464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).