(2E)-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)prop-2-enoic acid

• ChemBase ID: 123819
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)/C=C/C(=O)O)C
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C12H12N2O3/c1-13-9-5-3-8(4-6-11(15)16)7-10(9)14(2)12(13)17/h3-7H,1-2H3,(H,15,16)/b6-4+
• InChIKey: DWYDESNFHJFVIZ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)prop-2-enoic acid
• Synonyms: (E)-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)acrylic acid

Database IDs

• PubChem SID: 162218172
• PubChem CID: 37912438

CALCULATED PROPERTIES

• Acid pKa: 3.9412315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16773137
• LogD (pH = 7.4): -1.7935535
• Log P: 1.3982486
• Molar Refractivity: 63.2285 cm^3
• Polarizability: 23.338823 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true