3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid

C11H12N2O3 — CID 661355

IUPAC3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid
SMILESCn1c(=O)n(CCC(=O)O)c2ccccc21
InChIInChI=1S/C11H12N2O3/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyGKRUPQCGSGTQDB-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.81
Rot. Bonds3

About 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid

3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid (PubChem CID 661355) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid
PubChem CID661355
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid
SMILESCn1c(=O)n(CCC(=O)O)c2ccccc21
InChIInChI=1S/C11H12N2O3/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyGKRUPQCGSGTQDB-UHFFFAOYSA-N
XLogP0.81
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid (CID 661355) is 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid is Cn1c(=O)n(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid?
The InChIKey is GKRUPQCGSGTQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid?
3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 661355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).