3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid

C13H14N2O4 — CID 116922964

IUPAC3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid
SMILESCC(C)C(C(=O)O)C(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H14N2O4/c1-6(2)10(12(17)18)11(16)7-3-4-8-9(5-7)15-13(19)14-8/h3-6,10H,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyBZXALWKDLRPWLA-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.40
Rot. Bonds4

About 3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid

3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid (PubChem CID 116922964) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid
PubChem CID116922964
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid
SMILESCC(C)C(C(=O)O)C(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H14N2O4/c1-6(2)10(12(17)18)11(16)7-3-4-8-9(5-7)15-13(19)14-8/h3-6,10H,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyBZXALWKDLRPWLA-UHFFFAOYSA-N
XLogP1.40
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid
CID 116920540
5-benzoyl-1,3-dihydrobenzimidazol-2-one
CID 854379
5-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]-1,3-dihydrobenzimidazol-2-one
CID 103309353
2-methyl-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-phenylpropanamide
CID 20603495
N,N-dimethyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 22745221
N-methyl-2-oxo-N-phenyl-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692356
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 82118893
6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione
CID 104517998
5-[2-(4,8-dimethylquinolin-2-yl)sulfanylpropanoyl]-1,3-dihydrobenzimidazol-2-one
CID 46301925
N-tert-butyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692342
5-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110400197
5-(2-aminoacetyl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 18002813

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid?
The IUPAC name of 3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid (CID 116922964) is 3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid is CC(C)C(C(=O)O)C(=O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid?
The InChIKey is BZXALWKDLRPWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-6(2)10(12(17)18)11(16)7-3-4-8-9(5-7)15-13(19)14-8/h3-6,10H,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid?
3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid is sourced from PubChem (CID 116922964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).