(2E)-3-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)prop-2-enoic acid

• ChemBase ID: 119733
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: n1(c(=O)c(cc2c1cccc2)/C=C/C(=O)O)C
• Canonical SMILES: OC(=O)/C=C/c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C13H11NO3/c1-14-11-5-3-2-4-9(11)8-10(13(14)17)6-7-12(15)16/h2-8H,1H3,(H,15,16)/b7-6+
• InChIKey: OVXBKHFDHRXVFG-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoic acid
• Synonyms: (E)-3-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acrylic acid

Database IDs

• PubChem SID: 162108091
• PubChem CID: 9171036

CALCULATED PROPERTIES

• Acid pKa: 4.323869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22123687
• LogD (pH = 7.4): -1.5220127
• Log P: 1.423478
• Molar Refractivity: 64.7129 cm^3
• Polarizability: 23.792847 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds