5-(1-chloro-2-methylpropan-2-yl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

• ChemBase ID: 86384
• Molecular Formular: C12H11Cl3N2O
• Molecular Mass: 305.58754
• Monoisotopic Mass: 303.99369602
• SMILES: n1c(C(CCl)(C)C)onc1c1c(cccc1Cl)Cl
• Canonical SMILES: ClCC(c1onc(n1)c1c(Cl)cccc1Cl)(C)C
• InChI: InChI=1S/C12H11Cl3N2O/c1-12(2,6-13)11-16-10(17-18-11)9-7(14)4-3-5-8(9)15/h3-5H,6H2,1-2H3
• InChIKey: OETGRTRDCXDTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-chloro-2-methylpropan-2-yl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-chloro-2-methylpropan-2-yl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
• Synonyms: 5-(2-chloro-1,1-dimethylethyl)-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD01765351
• PubChem SID: 162073500
• PubChem CID: 2798676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.379892
• LogD (pH = 7.4): 5.379892
• Log P: 5.379892
• Molar Refractivity: 84.6636 cm^3
• Polarizability: 28.686918 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false