4-[(4-cyano-1,2,5-oxadiazol-3-yl)oxy]-1,2,5-oxadiazole-3-carbonitrile

• ChemBase ID: 76778
• Molecular Formular: C6N6O3
• Molecular Mass: 204.1026
• Monoisotopic Mass: 204.00318789
• SMILES: n1c(Oc2nonc2C#N)c(no1)C#N
• Canonical SMILES: N#Cc1nonc1Oc1nonc1C#N
• InChI: InChI=1S/C6N6O3/c7-1-3-5(11-14-9-3)13-6-4(2-8)10-15-12-6
• InChIKey: RFFXWWLOSBVICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyano-1,2,5-oxadiazol-3-yl)oxy]-1,2,5-oxadiazole-3-carbonitrile
• IUPAC Traditional name: 4-[(4-cyano-1,2,5-oxadiazol-3-yl)oxy]-1,2,5-oxadiazole-3-carbonitrile
• Synonyms: 4-[(4-Cyano-1,2,5-oxadiazol-3-yl)oxy]-1,2,5-oxadiazol-3-yl cyanide; 4,4'-Oxybis(1,2,5-oxadiazole-3-carbonitrile)

Database IDs

• MDL Number: MFCD00761074
• PubChem SID: 162041681
• PubChem CID: 1415510

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.32403165
• LogD (pH = 7.4): 0.32403165
• Log P: 0.32403165
• Molar Refractivity: 44.3662 cm^3
• Polarizability: 15.0752945 Å^3
• Polar Surface Area: 134.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant