[(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase ID: 84283
• Molecular Formular: C13H7Cl4N3O2
• Molecular Mass: 379.02558
• Monoisotopic Mass: 376.9292372
• SMILES: n1c(cc(cc1Cl)NC(=O)O/N=C/c1c(cccc1Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)O/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H7Cl4N3O2/c14-9-2-1-3-10(15)8(9)6-18-22-13(21)19-7-4-11(16)20-12(17)5-7/h1-6H,(H,19,20,21)
• InChIKey: YDANLJXFSXYQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC Traditional name: [(2,6-dichlorophenyl)methylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• Synonyms: 2,6-dichloro-4-{[({[(2,6-dichlorophenyl)methylene]amino}oxy)carbonyl]amino}pyridine

Database IDs

• MDL Number: MFCD00125008
• PubChem SID: 162071399
• PubChem CID: 9582351

CALCULATED PROPERTIES

• Polarizability: 33.177536 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 11.966813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3846803
• LogD (pH = 7.4): 5.3846693
• Log P: 5.3846807
• Molar Refractivity: 89.9319 cm^3