1H,2H,3H-pyrrolo[2,3-b]pyridine-2,3-dione

• ChemBase ID: 294045
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: O=C1Nc2c(cccn2)C1=O
• Canonical SMILES: O=C1Nc2c(C1=O)cccn2
• InChI: InChI=1S/C7H4N2O2/c10-5-4-2-1-3-8-6(4)9-7(5)11/h1-3H,(H,8,9,10,11)
• InChIKey: WIZIBEDAPVILNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-pyrrolo[2,3-b]pyridine-2,3-dione
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-2,3-dione
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-2,3-dione

Database IDs

• CAS Number: 5654-95-5
• MDL Number: MFCD09999197
• PubChem SID: 180679576
• PubChem CID: 14707943

CALCULATED PROPERTIES

• Acid pKa: 8.870909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9777492
• LogD (pH = 7.4): 0.9646089
• Log P: 0.97832865
• Molar Refractivity: 38.6316 cm^3
• Polarizability: 13.698556 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%