(1-amino-2-chloroethylidene)amino N-(2,6-dichlorophenyl)carbamate

• ChemBase ID: 85909
• Molecular Formular: C9H8Cl3N3O2
• Molecular Mass: 296.53772
• Monoisotopic Mass: 294.96820955
• SMILES: N(c1c(cccc1Cl)Cl)C(=O)O/N=C(\N)/CCl
• Canonical SMILES: ClC/C(=N/OC(=O)Nc1c(Cl)cccc1Cl)/N
• InChI: InChI=1S/C9H8Cl3N3O2/c10-4-7(13)15-17-9(16)14-8-5(11)2-1-3-6(8)12/h1-3H,4H2,(H2,13,15)(H,14,16)
• InChIKey: MRKMYMBQBLKQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00176964
• PubChem SID: 162073025
• PubChem CID: 6289243

CALCULATED PROPERTIES

• Acid pKa: 11.400369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8322597
• LogD (pH = 7.4): 2.8323405
• Log P: 2.8323832
• Molar Refractivity: 67.0558 cm^3
• Polarizability: 25.449924 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true