4-methyl-1H,2H,3H-pyrrolo[3,4-c]quinoline-1,3-dione

• ChemBase ID: 82318
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: N1C(=O)c2c(c3c(nc2C)cccc3)C1=O
• Canonical SMILES: O=C1NC(=O)c2c1c1ccccc1nc2C
• InChI: InChI=1S/C12H8N2O2/c1-6-9-10(12(16)14-11(9)15)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,14,15,16)
• InChIKey: RDOYVWRCQYHNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H,2H,3H-pyrrolo[3,4-c]quinoline-1,3-dione
• IUPAC Traditional name: 4-methyl-2H-pyrrolo[3,4-c]quinoline-1,3-dione
• Synonyms: 4-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]quinoline-1,3-dione

Database IDs

• CAS Number: 27295-64-3
• MDL Number: MFCD00179682
• PubChem SID: 162069437
• PubChem CID: 611339

CALCULATED PROPERTIES

• Acid pKa: 7.9298177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98045737
• LogD (pH = 7.4): 0.87144136
• Log P: 0.98244786
• Molar Refractivity: 57.8276 cm^3
• Polarizability: 22.511086 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%