3-bromo-4-nitropyridine hydrochloride

• ChemBase ID: 291993
• Molecular Formular: C5H4BrClN2O2
• Molecular Mass: 239.45446
• Monoisotopic Mass: 237.91446706
• SMILES: O=[N+](c1c(Br)cncc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccncc1Br.Cl
• InChI: InChI=1S/C5H3BrN2O2.ClH/c6-4-3-7-2-1-5(4)8(9)10;/h1-3H;1H
• InChIKey: NFRLEIBYTXHYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-nitropyridine hydrochloride
• IUPAC Traditional name: 3-bromo-4-nitropyridine hydrochloride
• Synonyms: 3-Bromo-4-nitropyridine hydrochloride

Database IDs

• PubChem SID: 180677524
• PubChem CID: 70700917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4643098
• LogD (pH = 7.4): 1.4643102
• Log P: 1.4643102
• Molar Refractivity: 37.8444 cm^3
• Polarizability: 14.43479 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%