4-amino-1,2,5-oxadiazole-3-carbonitrile

• ChemBase ID: 34767
• Molecular Formular: C3H2N4O
• Molecular Mass: 110.07418
• Monoisotopic Mass: 110.0228607
• SMILES: c1(c(non1)N)C#N
• Canonical SMILES: Nc1nonc1C#N
• InChI: InChI=1S/C3H2N4O/c4-1-2-3(5)7-8-6-2/h(H2,5,7)
• InChIKey: SJAYVHFNURJLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,2,5-oxadiazole-3-carbonitrile
• IUPAC Traditional name: 4-amino-1,2,5-oxadiazole-3-carbonitrile
• Synonyms: 4-Amino-1,2,5-oxadiazole-3-carbonitrile; 5-Aminofurazan-4-carbonitrile

Database IDs

• CAS Number: 156463-85-3
• MDL Number: MFCD00235169
• PubChem SID: 160998074
• PubChem CID: 1252769

CALCULATED PROPERTIES

• Acid pKa: 12.876615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43043083
• LogD (pH = 7.4): -0.43043217
• Log P: -0.43043083
• Molar Refractivity: 26.7921 cm^3
• Polarizability: 8.626239 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false