(2E)-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)prop-2-enoic acid

• ChemBase ID: 123817
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(=O)n(c2c(n1C)cc(/C=C/C(=O)O)c(c2)C)C
• Canonical SMILES: OC(=O)/C=C/c1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C13H14N2O3/c1-8-6-10-11(15(3)13(18)14(10)2)7-9(8)4-5-12(16)17/h4-7H,1-3H3,(H,16,17)/b5-4+
• InChIKey: JYDFBAVURMHRSC-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)prop-2-enoic acid
• Synonyms: (E)-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)acrylic acid

Database IDs

• PubChem SID: 162218170
• PubChem CID: 37912422

CALCULATED PROPERTIES

• Acid pKa: 4.057243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4570628
• LogD (pH = 7.4): -1.2136521
• Log P: 1.91167
• Molar Refractivity: 68.2697 cm^3
• Polarizability: 25.09715 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true