4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnoline

• ChemBase ID: 74012
• Molecular Formular: C8H6N4O
• Molecular Mass: 174.15944
• Monoisotopic Mass: 174.05416083
• SMILES: n1c2c3ccnnc3CCc2no1
• Canonical SMILES: c1nnc2c(c1)c1nonc1CC2
• InChI: InChI=1S/C8H6N4O/c1-2-7-8(12-13-11-7)5-3-4-9-10-6(1)5/h3-4H,1-2H2
• InChIKey: LLFFDBWQFZHNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnoline
• IUPAC Traditional name: 4H,5H-[1,2,5]oxadiazolo[3,4-f]cinnoline
• Synonyms: 8,9-Dihydro-1,2,5-oxadiazol[3,4-f]cinnoline; 4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline

Database IDs

• CAS Number: 300587-41-1
• MDL Number: MFCD00466521
• PubChem SID: 162038931
• PubChem CID: 599957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2913765
• LogD (pH = 7.4): -0.29132742
• Log P: -0.2913268
• Molar Refractivity: 46.3318 cm^3
• Polarizability: 17.435495 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%