5-(chloromethyl)-3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 82272
• Molecular Formular: C10H8ClN3O3
• Molecular Mass: 253.64182
• Monoisotopic Mass: 253.02541881
• SMILES: n1c(onc1Cc1ccc(cc1)[N+](=O)[O-])CCl
• Canonical SMILES: ClCc1onc(n1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8ClN3O3/c11-6-10-12-9(13-17-10)5-7-1-3-8(4-2-7)14(15)16/h1-4H,5-6H2
• InChIKey: COZDQAXAPNFXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01570474
• PubChem SID: 162069391
• PubChem CID: 2778308

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8528304
• LogD (pH = 7.4): 2.8528304
• Log P: 2.8528304
• Molar Refractivity: 62.539 cm^3
• Polarizability: 22.492735 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant