2-(5-nitrofuran-2-yl)-1,3,4-oxadiazole

• ChemBase ID: 258554
• Molecular Formular: C6H3N3O4
• Molecular Mass: 181.10572
• Monoisotopic Mass: 181.01235559
• SMILES: c1([N+](=O)[O-])oc(c2nnco2)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)c1nnco1
• InChI: InChI=1S/C6H3N3O4/c10-9(11)5-2-1-4(13-5)6-8-7-3-12-6/h1-3H
• InChIKey: DMBJNWQLOVXFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912744
• PubChem SID: 164314464
• PubChem CID: 45791393

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.068977624
• LogD (pH = 7.4): 0.06897763
• Log P: 0.06897763
• Molar Refractivity: 51.0541 cm^3
• Polarizability: 14.7425375 Å^3
• Polar Surface Area: 97.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.265

Product Information

• Purity: 95%