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

• ChemBase ID: 74228
• Molecular Formular: C8H4N4O
• Molecular Mass: 172.14356
• Monoisotopic Mass: 172.03851077
• SMILES: n1c2c3ccnnc3ccc2no1
• Canonical SMILES: c1nnc2c(c1)c1nonc1cc2
• InChI: InChI=1S/C8H4N4O/c1-2-7-8(12-13-11-7)5-3-4-9-10-6(1)5/h1-4H
• InChIKey: ROYWDHJBGXPIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,5]oxadiazolo[3,4-f]cinnoline
• IUPAC Traditional name: [1,2,5]oxadiazolo[3,4-f]cinnoline
• Synonyms: 1,2,5-Oxadiazolo[3,4-f]cinnoline

Database IDs

• MDL Number: MFCD00582797
• PubChem SID: 162039147
• PubChem CID: 598966

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50103813
• LogD (pH = 7.4): 0.50115174
• Log P: 0.50115323
• Molar Refractivity: 45.9194 cm^3
• Polarizability: 18.712688 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: Irritant