2-acetyl-3-methyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridine-4,6-dione

• ChemBase ID: 250369
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c12c([nH]c(c1C)C(=O)C)CC(=O)NC2=O
• Canonical SMILES: O=C1NC(=O)c2c(C1)[nH]c(c2C)C(=O)C
• InChI: InChI=1S/C10H10N2O3/c1-4-8-6(11-9(4)5(2)13)3-7(14)12-10(8)15/h11H,3H2,1-2H3,(H,12,14,15)
• InChIKey: XZEKLDSAYFPKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-3-methyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridine-4,6-dione
• IUPAC Traditional name: 2-acetyl-3-methyl-1H,5H,7H-pyrrolo[3,2-c]pyridine-4,6-dione
• Synonyms: 2-acetyl-3-methyl-1H-pyrrolo[3,2-c]pyridine-4,6(5H,7H)-dione

Database IDs

• MDL Number: MFCD07346304
• PubChem SID: 164306279
• PubChem CID: 7130987

CALCULATED PROPERTIES

• Acid pKa: 7.540846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.355604
• LogD (pH = 7.4): -0.580214
• Log P: -0.3354563
• Molar Refractivity: 53.324 cm^3
• Polarizability: 19.492998 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 354 - 356°C
• Hydrophobicity(logP): 0.215

Product Information

• Purity: 95%