2-(bromomethyl)-4-nitropyridine

• ChemBase ID: 810658
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: n1c(cc(cc1)[N+](=O)[O-])CBr
• Canonical SMILES: BrCc1nccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5BrN2O2/c7-4-5-3-6(9(10)11)1-2-8-5/h1-3H,4H2
• InChIKey: OUGUTAUSQAZEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-nitropyridine
• IUPAC Traditional name: 2-(bromomethyl)-4-nitropyridine
• Synonyms: 2-BROMOMETHYL-4-NITROPYRIDINE

Database IDs

• CAS Number: 442910-43-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5497646
• LogD (pH = 7.4): 1.5497668
• Log P: 1.5497668
• Molar Refractivity: 42.5498 cm^3
• Polarizability: 16.11649 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%