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

• ChemBase ID: 121673
• Molecular Formular: C14H14ClN3O3
• Molecular Mass: 307.73226
• Monoisotopic Mass: 307.072369
• SMILES: n1c(noc1C1CCCCC1)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)c1noc(n1)C1CCCCC1
• InChI: InChI=1S/C14H14ClN3O3/c15-11-7-6-10(8-12(11)18(19)20)13-16-14(21-17-13)9-4-2-1-3-5-9/h6-9H,1-5H2
• InChIKey: CUCJHOGVWAZTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216026
• PubChem CID: 4893876

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.852975
• LogD (pH = 7.4): 4.852975
• Log P: 4.852975
• Molar Refractivity: 89.8576 cm^3
• Polarizability: 29.798857 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true