6-methoxy-3-[(1E)-(methylimino)methyl]quinolin-2-ol

• ChemBase ID: 199353
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1c(c(cc2c1ccc(c2)OC)/C=N/C)O
• Canonical SMILES: C/N=C/c1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C12H12N2O2/c1-13-7-9-5-8-6-10(16-2)3-4-11(8)14-12(9)15/h3-7H,1-2H3,(H,14,15)/b13-7+
• InChIKey: YZDIIMWWGNUGMC-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-[(1E)-(methylimino)methyl]quinolin-2-ol
• IUPAC Traditional name: 6-methoxy-3-[(1E)-(methylimino)methyl]quinolin-2-ol

Database IDs

• PubChem SID: 164255263
• PubChem CID: 16399384

CALCULATED PROPERTIES

• Acid pKa: 11.155232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3306847
• LogD (pH = 7.4): 2.1780086
• Log P: 2.2129614
• Molar Refractivity: 62.2747 cm^3
• Polarizability: 24.470697 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds