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

• ChemBase ID: 54240
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: c1c(cc(cc1)c1oc(nn1)C)[N+](=O)[O-]
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O3/c1-6-10-11-9(15-6)7-3-2-4-8(5-7)12(13)14/h2-5H,1H3
• InChIKey: BYZKBOZDHYZRQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
• Synonyms: 2-Methyl-5-(3-nitro-phenyl)-[1,3,4]oxadiazole; 2-methyl-5-(3-nitrophenyl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD00085131
• PubChem SID: 162059003
• PubChem CID: 2806331

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0425045
• LogD (pH = 7.4): 1.0425047
• Log P: 1.0425047
• Molar Refractivity: 63.8506 cm^3
• Polarizability: 19.409395 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.768

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%