1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 14666
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c12c(n(c(=O)n2C)C)ccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C10H10N2O3/c1-11-7-4-3-6(9(13)14)5-8(7)12(2)10(11)15/h3-5H,1-2H3,(H,13,14)
• InChIKey: YADNYMAVRMDIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzo-imidazole-5-carboxylic acid; 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03721869
• PubChem SID: 160977973
• PubChem CID: 652224

CALCULATED PROPERTIES

• Acid pKa: 3.9820747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63370794
• LogD (pH = 7.4): -2.2762702
• Log P: 0.89299107
• Molar Refractivity: 53.4828 cm^3
• Polarizability: 19.834515 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false