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

• ChemBase ID: 290168
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: O=C1Nc2c(C1)c(cnc2)Br
• Canonical SMILES: O=C1Nc2c(C1)c(Br)cnc2
• InChI: InChI=1S/C7H5BrN2O/c8-5-2-9-3-6-4(5)1-7(11)10-6/h2-3H,1H2,(H,10,11)
• InChIKey: KZNIAYMPFKNABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one
• IUPAC Traditional name: 4-bromo-1H,3H-pyrrolo[2,3-c]pyridin-2-one
• Synonyms: 4-Bromo-1H-pyrrolo[2,3-c]pyridin-2(3H)-one

Database IDs

• CAS Number: 1190318-93-4
• PubChem SID: 180675699
• PubChem CID: 66570679

CALCULATED PROPERTIES

• Acid pKa: 12.013805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6226383
• LogD (pH = 7.4): 0.623114
• Log P: 0.6231304
• Molar Refractivity: 45.0508 cm^3
• Polarizability: 16.548538 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%