3-(2,6-dichlorophenyl)-4-methanehydrazonoyl-5-methyl-1,2-oxazole

• ChemBase ID: 84369
• Molecular Formular: C11H9Cl2N3O
• Molecular Mass: 270.11466
• Monoisotopic Mass: 269.01226728
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C=N/N
• Canonical SMILES: N/N=C/c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H9Cl2N3O/c1-6-7(5-15-14)11(16-17-6)10-8(12)3-2-4-9(10)13/h2-5H,14H2,1H3
• InChIKey: SABNVIQGDYYDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-4-methanehydrazonoyl-5-methyl-1,2-oxazole
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-4-methanehydrazonoyl-5-methyl-1,2-oxazole
• Synonyms: 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxaldehyde hydrazone

Database IDs

• MDL Number: MFCD02089939
• PubChem SID: 162071485
• PubChem CID: 9582364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2069101
• LogD (pH = 7.4): 3.207202
• Log P: 3.2072058
• Molar Refractivity: 70.1487 cm^3
• Polarizability: 26.801119 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true