(E)-N-[(2-bromopyridin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 814473
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: c1c(c(ncc1)Br)/C=N/O
• Canonical SMILES: O/N=C/c1cccnc1Br
• InChI: InChI=1S/C6H5BrN2O/c7-6-5(4-9-10)2-1-3-8-6/h1-4,10H/b9-4+
• InChIKey: JLTNPJIPNBBWOR-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2-bromopyridin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-bromopyridin-3-yl)methylidene]hydroxylamine
• Synonyms: (E)-2-bromonicotinaldehyde oxime

Database IDs

• CAS Number: 666234-21-5

CALCULATED PROPERTIES

• Acid pKa: 8.193813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4509416
• LogD (pH = 7.4): 1.3873777
• Log P: 1.4518301
• Molar Refractivity: 42.7718 cm^3
• Polarizability: 15.675478 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%