(1-amino-2-chloroethylidene)amino N-(4-chlorophenyl)carbamate

• ChemBase ID: 85908
• Molecular Formular: C9H9Cl2N3O2
• Molecular Mass: 262.09266
• Monoisotopic Mass: 261.0071819
• SMILES: N(=C(\N)/CCl)\OC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: ClC/C(=N/OC(=O)Nc1ccc(cc1)Cl)/N
• InChI: InChI=1S/C9H9Cl2N3O2/c10-5-8(12)14-16-9(15)13-7-3-1-6(11)2-4-7/h1-4H,5H2,(H2,12,14)(H,13,15)
• InChIKey: LGFFMGOCIIGXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00176963
• PubChem SID: 162073024
• PubChem CID: 6289242

CALCULATED PROPERTIES

• Acid pKa: 12.365979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2282152
• LogD (pH = 7.4): 2.2283325
• Log P: 2.2283385
• Molar Refractivity: 62.251 cm^3
• Polarizability: 23.453451 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true