N-[amino(4-chlorophenyl)methylidene]-2-(chloromethyl)-N-oxobenzamide

• ChemBase ID: 81043
• Molecular Formular: C15H12Cl2N2O2
• Molecular Mass: 323.17398
• Monoisotopic Mass: 322.02758299
• SMILES: [N+](=C(\c1ccc(cc1)Cl)/N)(/C(=O)c1ccccc1CCl)\[O-]
• Canonical SMILES: ClCc1ccccc1C(=O)/[N+](=C(/c1ccc(cc1)Cl)\N)/[O-]
• InChI: InChI=1S/C15H12Cl2N2O2/c16-9-11-3-1-2-4-13(11)15(20)19(21)14(18)10-5-7-12(17)8-6-10/h1-8H,9,18H2
• InChIKey: WGXNMVFBYKQNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[amino(4-chlorophenyl)methylidene]-2-(chloromethyl)-N-oxobenzamide
• IUPAC Traditional name: N-[amino(4-chlorophenyl)methylidene]-2-(chloromethyl)-N-oxobenzamide
• Synonyms: [amino(4-chlorophenyl)methylidene][2-(chloromethyl)benzoyl]ammoniumolate

Database IDs

• MDL Number: MFCD00120031
• PubChem SID: 162068162
• PubChem CID: 3766434

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: 31.435595 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true