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

• ChemBase ID: 185024
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c12c(=O)[nH]c(cc1CNC2=O)C
• Canonical SMILES: Cc1cc2CNC(=O)c2c(=O)[nH]1
• InChI: InChI=1S/C8H8N2O2/c1-4-2-5-3-9-7(11)6(5)8(12)10-4/h2H,3H2,1H3,(H,9,11)(H,10,12)
• InChIKey: QKHQTKXYVUEONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240934
• PubChem CID: 596283

CALCULATED PROPERTIES

• Acid pKa: 10.637367
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2959248
• LogD (pH = 7.4): -1.2961444
• Log P: -1.2959217
• Molar Refractivity: 44.453 cm^3
• Polarizability: 15.987516 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds