3-bromo-6-nitroquinoline

• ChemBase ID: 294926
• Molecular Formular: C9H5BrN2O2
• Molecular Mass: 253.0522
• Monoisotopic Mass: 251.95343941
• SMILES: O=[N+](c1ccc2ncc(Br)cc2c1)[O-]
• Canonical SMILES: Brc1cnc2c(c1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H5BrN2O2/c10-7-3-6-4-8(12(13)14)1-2-9(6)11-5-7/h1-5H
• InChIKey: XIGQUURJVUSYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-nitroquinoline
• IUPAC Traditional name: 3-bromo-6-nitroquinoline
• Synonyms: 3-Bromo-6-nitroquinoline

Database IDs

• CAS Number: 7101-95-3
• MDL Number: MFCD12024480
• PubChem SID: 180680457
• PubChem CID: 15378466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8395767
• LogD (pH = 7.4): 2.8396366
• Log P: 2.8396373
• Molar Refractivity: 53.9226 cm^3
• Polarizability: 21.617878 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%