5-bromo-3-nitropyridine-2-carbaldehyde

• ChemBase ID: 63461
• Molecular Formular: C6H3BrN2O3
• Molecular Mass: 231.00362
• Monoisotopic Mass: 229.93270397
• SMILES: Brc1cc(c(nc1)C=O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)cnc1C=O
• InChI: InChI=1S/C6H3BrN2O3/c7-4-1-6(9(11)12)5(3-10)8-2-4/h1-3H
• InChIKey: HDDQWSRCVIZQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1086838-46-1
• MDL Number: MFCD17016035
• PubChem SID: 162029200
• PubChem CID: 57415869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8513557
• LogD (pH = 7.4): 1.8513557
• Log P: 1.8513557
• Molar Refractivity: 45.0474 cm^3
• Polarizability: 16.417038 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%