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

• ChemBase ID: 264191
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: n1c(noc1C)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O3/c1-6-10-9(11-15-6)7-3-2-4-8(5-7)12(13)14/h2-5H,1H3
• InChIKey: ZGPVCGAEIHFMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00740195
• PubChem SID: 164320101
• PubChem CID: 684099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3128722
• LogD (pH = 7.4): 2.3128722
• Log P: 2.3128722
• Molar Refractivity: 63.8506 cm^3
• Polarizability: 19.407434 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%