9-methyl-1H,2H,3H-pyrrolo[3,4-b]quinolin-1-one

• ChemBase ID: 256612
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c12c(c3c(nc1CNC2=O)cccc3)C
• Canonical SMILES: O=C1NCc2c1c(C)c1c(n2)cccc1
• InChI: InChI=1S/C12H10N2O/c1-7-8-4-2-3-5-9(8)14-10-6-13-12(15)11(7)10/h2-5H,6H2,1H3,(H,13,15)
• InChIKey: GNFFCOIZNPHSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-1H,2H,3H-pyrrolo[3,4-b]quinolin-1-one
• IUPAC Traditional name: 9-methyl-2H,3H-pyrrolo[3,4-b]quinolin-1-one
• Synonyms: 9-methyl-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one

Database IDs

• MDL Number: MFCD11099414
• PubChem SID: 164312522
• PubChem CID: 39869562

CALCULATED PROPERTIES

• Acid pKa: 13.758059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5494483
• LogD (pH = 7.4): 1.5513134
• Log P: 1.5513374
• Molar Refractivity: 57.028 cm^3
• Polarizability: 22.660908 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.967

Product Information

• Purity: 95%