8-(bromomethyl)-5-nitroquinoline

• ChemBase ID: 254382
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: [N+](=O)(c1c2c(c(cc1)CBr)nccc2)[O-]
• Canonical SMILES: BrCc1ccc(c2c1nccc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H7BrN2O2/c11-6-7-3-4-9(13(14)15)8-2-1-5-12-10(7)8/h1-5H,6H2
• InChIKey: LAKZXAOBUMEYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(bromomethyl)-5-nitroquinoline
• IUPAC Traditional name: 8-(bromomethyl)-5-nitroquinoline
• Synonyms: 8-(bromomethyl)-5-nitroquinoline

Database IDs

• MDL Number: MFCD09046595
• PubChem SID: 164310292
• PubChem CID: 13152198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8435814
• LogD (pH = 7.4): 2.8436215
• Log P: 2.843622
• Molar Refractivity: 60.1544 cm^3
• Polarizability: 23.3432 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.689

Product Information

• Purity: 95%