1,2,4-oxadiazole-3-carbonyl azide

• ChemBase ID: 242718
• Molecular Formular: C3HN5O2
• Molecular Mass: 139.07234
• Monoisotopic Mass: 139.0130243
• SMILES: c1(C(=O)N=[N+]=[N-])ncon1
• Canonical SMILES: [N-]=[N+]=NC(=O)c1nocn1
• InChI: InChI=1S/C3HN5O2/c4-8-6-3(9)2-5-1-10-7-2/h1H
• InChIKey: UVVXLBZDJXAVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-oxadiazole-3-carbonyl azide
• IUPAC Traditional name: 1,2,4-oxadiazole-3-carbonyl azide
• Synonyms: 1,2,4-oxadiazole-3-carbonyl azide

Database IDs

• MDL Number: MFCD22578505
• PubChem SID: 164298628
• PubChem CID: 21498837

CALCULATED PROPERTIES

• Acid pKa: 19.421608
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13353795
• LogD (pH = 7.4): -0.13353795
• Log P: -0.04423679
• Molar Refractivity: 29.9705 cm^3
• Polarizability: 10.005321 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.398

Product Information

• Purity: 95%