8-bromo-5-nitroquinoline

• ChemBase ID: 114926
• Molecular Formular: C9H5BrN2O2
• Molecular Mass: 253.0522
• Monoisotopic Mass: 251.95343941
• SMILES: [N+](=O)(c1c2c(nccc2)c(cc1)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1cccn2)Br
• InChI: InChI=1S/C9H5BrN2O2/c10-7-3-4-8(12(13)14)6-2-1-5-11-9(6)7/h1-5H
• InChIKey: LEMUPVPKQOTZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 139366-35-1
• MDL Number: MFCD00509069
• PubChem SID: 162100228
• PubChem CID: 15709182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.839633
• LogD (pH = 7.4): 2.8396373
• Log P: 2.8396373
• Molar Refractivity: 54.9268 cm^3
• Polarizability: 21.627651 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.837

Product Information

• Purity: 95+%