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

• ChemBase ID: 800941
• Molecular Formular: C9H5Cl2N3O3
• Molecular Mass: 274.0603
• Monoisotopic Mass: 272.9707964
• SMILES: o1nc(nc1CCl)c1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: ClCc1onc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H5Cl2N3O3/c10-4-8-12-9(13-17-8)5-1-2-6(11)7(3-5)14(15)16/h1-3H,4H2
• InChIKey: HKXJMFKBDCJXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrophenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-chloro-3-nitrophenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• Synonyms: 5-Chloromethyl-3-(4-chloro-3-nitro-phenyl)-[1,2,4]oxadiazole

Database IDs

• CAS Number: 187399-90-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4542408
• LogD (pH = 7.4): 3.4542408
• Log P: 3.4542408
• Molar Refractivity: 72.4044 cm^3
• Polarizability: 23.384838 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%