2,4-dichloro-1-{[oxo(phenyl)imino]methyl}benzene

• ChemBase ID: 81074
• Molecular Formular: C13H9Cl2NO
• Molecular Mass: 266.12266
• Monoisotopic Mass: 265.00611927
• SMILES: [N+](=C\c1c(cc(cc1)Cl)Cl)(/c1ccccc1)\[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)/C=[N+](/c1ccccc1)\[O-]
• InChI: InChI=1S/C13H9Cl2NO/c14-11-7-6-10(13(15)8-11)9-16(17)12-4-2-1-3-5-12/h1-9H
• InChIKey: HUEMILSYRIWOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-{[oxo(phenyl)imino]methyl}benzene
• IUPAC Traditional name: 2,4-dichloro-1-{[oxo(phenyl)imino]methyl}benzene
• Synonyms: [(2,4-dichlorophenyl)methylene](phenyl)ammoniumolate

Database IDs

• MDL Number: MFCD01033000
• PubChem SID: 162068193
• PubChem CID: 699583

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4712987
• LogD (pH = 7.4): 4.471373
• Log P: 4.471374
• Molar Refractivity: 80.8408 cm^3
• Polarizability: 26.762432 Å^3
• Polar Surface Area: 28.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true