N-[amino(4-chlorophenyl)methylidene]-3-(chloromethyl)-N-oxobenzamide

• ChemBase ID: 81042
• Molecular Formular: C15H12Cl2N2O2
• Molecular Mass: 323.17398
• Monoisotopic Mass: 322.02758299
• SMILES: [N+](=C(\c1ccc(cc1)Cl)/N)(/C(=O)c1cc(ccc1)CCl)\[O-]
• Canonical SMILES: ClCc1cccc(c1)C(=O)/[N+](=C(/c1ccc(cc1)Cl)\N)/[O-]
• InChI: InChI=1S/C15H12Cl2N2O2/c16-9-10-2-1-3-12(8-10)15(20)19(21)14(18)11-4-6-13(17)7-5-11/h1-8H,9,18H2
• InChIKey: VPEXXCJHWCXJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[amino(4-chlorophenyl)methylidene]-3-(chloromethyl)-N-oxobenzamide
• IUPAC Traditional name: N-[amino(4-chlorophenyl)methylidene]-3-(chloromethyl)-N-oxobenzamide
• Synonyms: [amino(4-chlorophenyl)methylidene][3-(chloromethyl)benzoyl]ammoniumolate

Database IDs

• MDL Number: MFCD00120030
• PubChem SID: 162068161
• PubChem CID: 5176855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3370645
• LogD (pH = 7.4): 3.3370645
• Log P: 3.3370645
• Molar Refractivity: 83.4666 cm^3
• Polarizability: 31.435276 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true