3-(4-chloro-3-nitrophenyl)-5-(2-methylpropyl)-1,2,4-oxadiazole

• ChemBase ID: 121674
• Molecular Formular: C12H12ClN3O3
• Molecular Mass: 281.69498
• Monoisotopic Mass: 281.05671894
• SMILES: n1c(noc1CC(C)C)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: CC(Cc1onc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C12H12ClN3O3/c1-7(2)5-11-14-12(15-19-11)8-3-4-9(13)10(6-8)16(17)18/h3-4,6-7H,5H2,1-2H3
• InChIKey: DMKYPCDXPKUTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrophenyl)-5-(2-methylpropyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-chloro-3-nitrophenyl)-5-(2-methylpropyl)-1,2,4-oxadiazole
• Synonyms: 3-(4-chloro-3-nitrophenyl)-5-isobutyl-1,2,4-oxadiazole

Database IDs

• PubChem SID: 162216027
• PubChem CID: 4914569

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2542
• LogD (pH = 7.4): 4.2542005
• Log P: 4.2542005
• Molar Refractivity: 82.4319 cm^3
• Polarizability: 26.855917 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true