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

• ChemBase ID: 121675
• Molecular Formular: C10H8ClN3O4
• Molecular Mass: 269.64122
• Monoisotopic Mass: 269.02033343
• SMILES: n1c(noc1COC)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: COCc1onc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H8ClN3O4/c1-17-5-9-12-10(13-18-9)6-2-3-7(11)8(4-6)14(15)16/h2-4H,5H2,1H3
• InChIKey: SYZWNFJZTROYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216028
• PubChem CID: 4914570

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6474905
• LogD (pH = 7.4): 2.6474905
• Log P: 2.6474905
• Molar Refractivity: 75.1088 cm^3
• Polarizability: 24.037462 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true