[amino(4-chlorophenyl)methylidene]amino 2-chloroacetate

• ChemBase ID: 80920
• Molecular Formular: C9H8Cl2N2O2
• Molecular Mass: 247.07802
• Monoisotopic Mass: 245.99628287
• SMILES: N(=C(\c1ccc(cc1)Cl)/N)/OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C(/c1ccc(cc1)Cl)\N
• InChI: InChI=1S/C9H8Cl2N2O2/c10-5-8(14)15-13-9(12)6-1-3-7(11)4-2-6/h1-4H,5H2,(H2,12,13)
• InChIKey: PKCVQMWJUHGXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(4-chlorophenyl)methylidene]amino 2-chloroacetate
• IUPAC Traditional name: [amino(4-chlorophenyl)methylidene]amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-4-chlorobenzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00119073
• PubChem SID: 162068039
• PubChem CID: 9582130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1668808
• LogD (pH = 7.4): 2.1747131
• Log P: 2.174814
• Molar Refractivity: 57.7897 cm^3
• Polarizability: 22.290693 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true