5-bromo-1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one

• ChemBase ID: 294792
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: O=C1Nc2c(C1)cc(nc2)Br
• Canonical SMILES: O=C1Nc2c(C1)cc(nc2)Br
• InChI: InChI=1S/C7H5BrN2O/c8-6-1-4-2-7(11)10-5(4)3-9-6/h1,3H,2H2,(H,10,11)
• InChIKey: ITTBVIMPQOKVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one
• IUPAC Traditional name: 5-bromo-1H,3H-pyrrolo[2,3-c]pyridin-2-one
• Synonyms: 5-Bromo-1H-pyrrolo[2,3-c]pyridin-2(3H)-one

Database IDs

• CAS Number: 1217002-90-8
• MDL Number: MFCD11848386
• PubChem SID: 180680323
• PubChem CID: 70701147

CALCULATED PROPERTIES

• Acid pKa: 12.1520605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82864684
• LogD (pH = 7.4): 0.82864493
• Log P: 0.8286524
• Molar Refractivity: 45.893 cm^3
• Polarizability: 16.594976 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%