6-bromo-3-nitro-1H-pyrrolo[3,2-b]pyridine

• ChemBase ID: 289190
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: O=[N+](c1c[nH]c2cc(Br)cnc12)[O-]
• Canonical SMILES: Brc1cnc2c(c1)[nH]cc2[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrN3O2/c8-4-1-5-7(10-2-4)6(3-9-5)11(12)13/h1-3,9H
• InChIKey: KMWWJYXJPXJLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-nitro-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 6-bromo-3-nitro-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 6-Bromo-3-nitro-1H-pyrrolo[3,2-b]pyridine

Database IDs

• CAS Number: 1190311-94-4
• PubChem SID: 180674721
• PubChem CID: 53413032

CALCULATED PROPERTIES

• Acid pKa: 11.905922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9489204
• LogD (pH = 7.4): 1.9489094
• Log P: 1.9489225
• Molar Refractivity: 48.5589 cm^3
• Polarizability: 19.45049 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%