4-amino-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

• ChemBase ID: 189080
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12C(=O)NC(=O)c1cc(nc2N)C
• Canonical SMILES: Cc1nc(N)c2c(c1)C(=O)NC2=O
• InChI: InChI=1S/C8H7N3O2/c1-3-2-4-5(6(9)10-3)8(13)11-7(4)12/h2H,1H3,(H2,9,10)(H,11,12,13)
• InChIKey: KCQBNAMGQKHTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
• IUPAC Traditional name: 4-amino-6-methyl-2H-pyrrolo[3,4-c]pyridine-1,3-dione

Database IDs

• PubChem SID: 164244990
• PubChem CID: 600802

CALCULATED PROPERTIES

• Acid pKa: 7.967876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.02933491
• LogD (pH = 7.4): -0.08166869
• Log P: 0.022652356
• Molar Refractivity: 46.7633 cm^3
• Polarizability: 16.244726 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds