N-[(2,6-dichloropyridin-4-yl)methylidene]hydroxylamine

• ChemBase ID: 84504
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: n1c(cc(cc1Cl)/C=N/O)Cl
• Canonical SMILES: O/N=C/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C6H4Cl2N2O/c7-5-1-4(3-9-11)2-6(8)10-5/h1-3,11H
• InChIKey: KYCMTKGZRVUCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-dichloropyridin-4-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2,6-dichloropyridin-4-yl)methylidene]hydroxylamine
• Synonyms: 2,6-dichloroisonicotinaldehyde oxime

Database IDs

• MDL Number: MFCD00180604
• PubChem SID: 162071620
• PubChem CID: 5709582

CALCULATED PROPERTIES

• Acid pKa: 8.338183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1253684
• LogD (pH = 7.4): 2.0788188
• Log P: 2.1259992
• Molar Refractivity: 46.039 cm^3
• Polarizability: 16.67508 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true