5-bromo-2-ethoxy-3-nitropyridine

• ChemBase ID: 807263
• Molecular Formular: C7H7BrN2O3
• Molecular Mass: 247.04608
• Monoisotopic Mass: 245.96400409
• SMILES: n1c(c(cc(c1)Br)[N+](=O)[O-])OCC
• Canonical SMILES: CCOc1ncc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H7BrN2O3/c1-2-13-7-6(10(11)12)3-5(8)4-9-7/h3-4H,2H2,1H3
• InChIKey: AWRLZJJDHWCYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxy-3-nitropyridine
• IUPAC Traditional name: 5-bromo-2-ethoxy-3-nitropyridine
• Synonyms: 5-BROMO-2-ETHOXY-3-NITRO-PYRIDINE

Database IDs

• CAS Number: 886372-76-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2579045
• LogD (pH = 7.4): 2.2579045
• Log P: 2.2579045
• Molar Refractivity: 49.3697 cm^3
• Polarizability: 18.776619 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%