4-bromo-3-nitropyridine

• ChemBase ID: 294907
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: O=[N+](c1c(Br)ccnc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnccc1Br
• InChI: InChI=1S/C5H3BrN2O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H
• InChIKey: KVZNAGBWCCVHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23056-44-2
• MDL Number: MFCD04112576
• PubChem SID: 180680438
• PubChem CID: 2762920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.46431
• LogD (pH = 7.4): 1.4643102
• Log P: 1.4643102
• Molar Refractivity: 37.8444 cm^3
• Polarizability: 14.43101 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%