6-bromo-5-nitroisoquinoline

• ChemBase ID: 294214
• Molecular Formular: C9H5BrN2O2
• Molecular Mass: 253.0522
• Monoisotopic Mass: 251.95343941
• SMILES: O=[N+](c1c(Br)ccc2c1ccnc2)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Br)ccc2c1ccnc2
• InChI: InChI=1S/C9H5BrN2O2/c10-8-2-1-6-5-11-4-3-7(6)9(8)12(13)14/h1-5H
• InChIKey: COTVYJVDXKFNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-nitroisoquinoline
• IUPAC Traditional name: 6-bromo-5-nitroisoquinoline
• Synonyms: 6-Bromo-5-nitroisoquinoline; 6-BROMO-5-NITRO-ISOQUINOLINE

Database IDs

• CAS Number: 850197-72-7
• PubChem SID: 180679745
• PubChem CID: 34176644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4523768
• LogD (pH = 7.4): 2.4537692
• Log P: 2.4537868
• Molar Refractivity: 54.2946 cm^3
• Polarizability: 21.620676 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%