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

• ChemBase ID: 289903
• Molecular Formular: C7H3BrN2O2
• Molecular Mass: 227.01492
• Monoisotopic Mass: 225.93778935
• SMILES: Brc1cc2c(NC(=O)C2=O)nc1
• Canonical SMILES: Brc1cc2C(=O)C(=O)Nc2nc1
• InChI: InChI=1S/C7H3BrN2O2/c8-3-1-4-5(11)7(12)10-6(4)9-2-3/h1-2H,(H,9,10,11,12)
• InChIKey: RAIHKZDTYPKUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H,2H,3H-pyrrolo[2,3-b]pyridine-2,3-dione
• IUPAC Traditional name: 5-bromo-1H-pyrrolo[2,3-b]pyridine-2,3-dione
• Synonyms: 5-Bromo-1H-pyrrolo[2,3-b]pyridine-2,3-dione

Database IDs

• CAS Number: 149142-67-6
• MDL Number: MFCD13193450
• PubChem SID: 180675434
• PubChem CID: 53302025

CALCULATED PROPERTIES

• Acid pKa: 8.860999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7468939
• LogD (pH = 7.4): 1.733059
• Log P: 1.7470813
• Molar Refractivity: 46.2544 cm^3
• Polarizability: 16.738483 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%