2-(2H-1,3-benzodioxol-5-yl)-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 184736
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(n(c2c(c(=O)c1)cccc2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1c(cc(=O)c2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3
• InChIKey: COBBNRKBTCBWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: graveoline

Database IDs

• PubChem SID: 164240646
• PubChem CID: 353825

CALCULATED PROPERTIES

• Acid pKa: 16.748291
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.70685
• LogD (pH = 7.4): 2.7069983
• Log P: 2.7070003
• Molar Refractivity: 80.7035 cm^3
• Polarizability: 30.036093 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds