N-[(2-chloro-4-iodopyridin-3-yl)methylidene]hydroxylamine

• ChemBase ID: 800443
• Molecular Formular: C6H4ClIN2O
• Molecular Mass: 282.46623
• Monoisotopic Mass: 281.90568844
• SMILES: c1(c(c(ncc1)Cl)C=NO)I
• Canonical SMILES: ON=Cc1c(I)ccnc1Cl
• InChI: InChI=1S/C6H4ClIN2O/c7-6-4(3-10-11)5(8)1-2-9-6/h1-3,11H
• InChIKey: ABKINKACNRUTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-4-iodopyridin-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2-chloro-4-iodopyridin-3-yl)methylidene]hydroxylamine
• Synonyms: 2-Chloro-4-iodonicotinaldehyde oxime

Database IDs

• CAS Number: 1142191-71-6

CALCULATED PROPERTIES

• Acid pKa: 7.2133827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2224314
• LogD (pH = 7.4): 1.8292298
• Log P: 2.230722
• Molar Refractivity: 53.5354 cm^3
• Polarizability: 20.063992 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%