3,5-dibromo-4-nitropyridine

• ChemBase ID: 89033
• Molecular Formular: C5H2Br2N2O2
• Molecular Mass: 281.88958
• Monoisotopic Mass: 279.84830131
• SMILES: n1cc(c(c(c1)Br)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1c(Br)cncc1Br
• InChI: InChI=1S/C5H2Br2N2O2/c6-3-1-8-2-4(7)5(3)9(10)11/h1-2H
• InChIKey: VHJGZEKSOAMLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-nitropyridine
• IUPAC Traditional name: 3,5-dibromo-4-nitropyridine
• Synonyms: 3,5-Dibromo-4-nitropyridine

Database IDs

• CAS Number: 121263-11-4
• MDL Number: MFCD04113812
• PubChem SID: 162075919
• PubChem CID: 1201464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2330627
• LogD (pH = 7.4): 2.2330627
• Log P: 2.2330627
• Molar Refractivity: 46.4714 cm^3
• Polarizability: 17.64636 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon