3-bromo-2-fluoro-5-nitropyridine

• ChemBase ID: 294274
• Molecular Formular: C5H2BrFN2O2
• Molecular Mass: 220.9839832
• Monoisotopic Mass: 219.92836753
• SMILES: O=[N+](c1cnc(F)c(Br)c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)Br)F
• InChI: InChI=1S/C5H2BrFN2O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H
• InChIKey: NLLPMLSUMJHTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluoro-5-nitropyridine
• IUPAC Traditional name: 3-bromo-2-fluoro-5-nitropyridine
• Synonyms: 3-Bromo-2-fluoro-5-nitropyridine

Database IDs

• CAS Number: 1868-58-2
• MDL Number: MFCD08703668
• PubChem SID: 180679805
• PubChem CID: 345124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0009427
• LogD (pH = 7.4): 2.0009427
• Log P: 2.0009427
• Molar Refractivity: 39.0755 cm^3
• Polarizability: 14.382222 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%