(1-amino-2-chloroethylidene)amino 2-(chloromethyl)benzoate

• ChemBase ID: 85915
• Molecular Formular: C10H10Cl2N2O2
• Molecular Mass: 261.1046
• Monoisotopic Mass: 260.01193293
• SMILES: N(=C(\N)/CCl)\OC(=O)c1ccccc1CCl
• Canonical SMILES: ClC/C(=N/OC(=O)c1ccccc1CCl)/N
• InChI: InChI=1S/C10H10Cl2N2O2/c11-5-7-3-1-2-4-8(7)10(15)16-14-9(13)6-12/h1-4H,5-6H2,(H2,13,14)
• InChIKey: WTBBDGYHKXSVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 2-(chloromethyl)benzoate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 2-(chloromethyl)benzoate
• Synonyms: 2-chloro-N'-{[2-(chloromethyl)benzoyl]oxy}ethanimidamide

Database IDs

• MDL Number: MFCD01934401
• PubChem SID: 162073031
• PubChem CID: 9582882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3578384
• LogD (pH = 7.4): 2.3580093
• Log P: 2.3580115
• Molar Refractivity: 62.8518 cm^3
• Polarizability: 24.046663 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true