6-bromo-2-methyl-3-(prop-2-en-1-yl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 184153
• Molecular Formular: C13H12BrNO
• Molecular Mass: 278.14448
• Monoisotopic Mass: 277.01022601
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)Br)CC=C
• Canonical SMILES: Cc1c(CC=C)c(=O)c2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C13H12BrNO/c1-3-4-10-8(2)15-12-6-5-9(14)7-11(12)13(10)16/h3,5-7H,1,4H2,2H3,(H,15,16)
• InChIKey: ZDMUEXMESAGKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-3-(prop-2-en-1-yl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-bromo-2-methyl-3-(prop-2-en-1-yl)-1H-quinolin-4-one

Database IDs

• PubChem SID: 164240063
• PubChem CID: 621787

CALCULATED PROPERTIES

• Acid pKa: 11.065662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.901444
• LogD (pH = 7.4): 3.901366
• Log P: 3.9014552
• Molar Refractivity: 72.0638 cm^3
• Polarizability: 25.920462 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds