8-bromo-5-nitroisoquinoline

• ChemBase ID: 294215
• Molecular Formular: C9H5BrN2O2
• Molecular Mass: 253.0522
• Monoisotopic Mass: 251.95343941
• SMILES: O=[N+](c1ccc(Br)c2c1ccnc2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1ccnc2)Br
• InChI: InChI=1S/C9H5BrN2O2/c10-8-1-2-9(12(13)14)6-3-4-11-5-7(6)8/h1-5H
• InChIKey: BCQCHGICDSWPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-5-nitroisoquinoline
• IUPAC Traditional name: 8-bromo-5-nitroisoquinoline
• Synonyms: 8-Bromo-5-nitroisoquinoline

Database IDs

• CAS Number: 252861-41-9
• PubChem SID: 180679746
• PubChem CID: 18373975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4532878
• LogD (pH = 7.4): 2.4537807
• Log P: 2.4537868
• Molar Refractivity: 54.2946 cm^3
• Polarizability: 21.617317 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%