(1-amino-2-chloroethylidene)amino N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase ID: 85910
• Molecular Formular: C8H7Cl3N4O2
• Molecular Mass: 297.52578
• Monoisotopic Mass: 295.96345852
• SMILES: n1c(cc(cc1Cl)NC(=O)O/N=C(\N)/CCl)Cl
• Canonical SMILES: ClC/C(=N/OC(=O)Nc1cc(Cl)nc(c1)Cl)/N
• InChI: InChI=1S/C8H7Cl3N4O2/c9-3-7(12)15-17-8(16)13-4-1-5(10)14-6(11)2-4/h1-2H,3H2,(H2,12,15)(H,13,14,16)
• InChIKey: XPWWLNZKZSBLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino N-(2,6-dichloropyridin-4-yl)carbamate
• Synonyms: 2-chloro-N'-({[(2,6-dichloropyridin-4-yl)amino]carbonyl}oxy)ethanimidamide

Database IDs

• MDL Number: MFCD01934400
• PubChem SID: 162073026
• PubChem CID: 6289244

CALCULATED PROPERTIES

• Acid pKa: 11.962404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.054942
• LogD (pH = 7.4): 2.0550523
• Log P: 2.0550652
• Molar Refractivity: 67.0215 cm^3
• Polarizability: 24.736074 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true