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

• ChemBase ID: 121670
• Molecular Formular: C9H6ClN3O3
• Molecular Mass: 239.61524
• Monoisotopic Mass: 239.00976875
• SMILES: n1c(noc1C)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: Cc1onc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H6ClN3O3/c1-5-11-9(12-16-5)6-2-3-7(10)8(4-6)13(14)15/h2-4H,1H3
• InChIKey: OQMRBJFNWODKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216023
• PubChem CID: 4902671

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8770602
• LogD (pH = 7.4): 2.8770604
• Log P: 2.8770604
• Molar Refractivity: 68.6554 cm^3
• Polarizability: 21.39153 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true