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

• ChemBase ID: 32958
• Molecular Formular: C6H4ClIN2O
• Molecular Mass: 282.46623
• Monoisotopic Mass: 281.90568844
• SMILES: c1cnc(c(c1I)/C=N/O)Cl
• Canonical SMILES: O/N=C/c1c(I)ccnc1Cl
• InChI: InChI=1S/C6H4ClIN2O/c7-6-4(3-10-11)5(8)1-2-9-6/h1-3,11H/b10-3+
• InChIKey: ABKINKACNRUTLY-XCVCLJGOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1142191-71-6
• MDL Number: MFCD11857705
• PubChem SID: 160996265
• PubChem CID: 46736829

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H4ClIN2O

DETAILS

Sigma Aldrich - ADE000566

Other Notes
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