3-bromo-6-nitroquinolin-4-amine

• ChemBase ID: 799377
• Molecular Formular: C9H6BrN3O2
• Molecular Mass: 268.06684
• Monoisotopic Mass: 266.96433845
• SMILES: Nc1c2c(ccc(c2)[N+](=O)[O-])ncc1Br
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(N)c(cn2)Br
• InChI: InChI=1S/C9H6BrN3O2/c10-7-4-12-8-2-1-5(13(14)15)3-6(8)9(7)11/h1-4H,(H2,11,12)
• InChIKey: ZDANFBPFHPEARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-nitroquinolin-4-amine
• IUPAC Traditional name: 3-bromo-6-nitroquinolin-4-amine
• Synonyms: 3-Bromo-6-nitro-quinolin-4-ylamine

Database IDs

• CAS Number: 90224-83-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6424215
• LogD (pH = 7.4): 2.0029914
• Log P: 2.0107114
• Molar Refractivity: 58.623 cm^3
• Polarizability: 22.787792 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%