2-bromo-5-methyl-3-nitropyridine

• ChemBase ID: 23886
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])Br)C
• Canonical SMILES: Cc1cnc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H5BrN2O2/c1-4-2-5(9(10)11)6(7)8-3-4/h2-3H,1H3
• InChIKey: AESPBTFGZRRYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23056-46-4
• MDL Number: MFCD08703667
• PubChem SID: 160987193
• PubChem CID: 12362447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1832535
• LogD (pH = 7.4): 2.1832535
• Log P: 2.1832535
• Molar Refractivity: 43.7278 cm^3
• Polarizability: 16.193567 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%