2,2-dichloro-N'-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}acetohydrazide

• ChemBase ID: 84372
• Molecular Formular: C13H9Cl4N3O2
• Molecular Mass: 381.04146
• Monoisotopic Mass: 378.94488726
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C=N/NC(=O)C(Cl)Cl
• Canonical SMILES: O=C(C(Cl)Cl)N/N=C/c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H9Cl4N3O2/c1-6-7(5-18-19-13(21)12(16)17)11(20-22-6)10-8(14)3-2-4-9(10)15/h2-5,12H,1H3,(H,19,21)
• InChIKey: QIIJQSBWGBALAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N'-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}acetohydrazide
• IUPAC Traditional name: 2,2-dichloro-N'-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}acetohydrazide
• Synonyms: 2,2-dichloro-N'-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methylene}acetohydrazide

Database IDs

• MDL Number: MFCD02089949
• PubChem SID: 162071488
• PubChem CID: 9582367

CALCULATED PROPERTIES

• Acid pKa: 11.482853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.195759
• LogD (pH = 7.4): 4.195729
• Log P: 4.1957603
• Molar Refractivity: 88.5063 cm^3
• Polarizability: 34.099125 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true