5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole

• ChemBase ID: 291349
• Molecular Formular: C9H5Cl2N3O3
• Molecular Mass: 274.0603
• Monoisotopic Mass: 272.9707964
• SMILES: O=[N+](c1cc(c2noc(C(Cl)Cl)n2)ccc1)[O-]
• Canonical SMILES: ClC(c1onc(n1)c1cccc(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H5Cl2N3O3/c10-7(11)9-12-8(13-17-9)5-2-1-3-6(4-5)14(15)16/h1-4,7H
• InChIKey: JYOMJJFPJLSWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 905107-54-2
• MDL Number: MFCD01883255
• PubChem SID: 180676880
• PubChem CID: 46739367

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3753853
• LogD (pH = 7.4): 3.3753853
• Log P: 3.3753853
• Molar Refractivity: 72.8222 cm^3
• Polarizability: 23.31799 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%