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

• ChemBase ID: 74238
• Molecular Formular: C14H8N4O
• Molecular Mass: 248.23952
• Monoisotopic Mass: 248.0698109
• SMILES: n1nc(cc2c1ccc1nonc21)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2c(c1)c1nonc1cc2
• InChI: InChI=1S/C14H8N4O/c1-2-4-9(5-3-1)13-8-10-11(15-16-13)6-7-12-14(10)18-19-17-12/h1-8H
• InChIKey: GJJKCCBTWZRCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnoline
• IUPAC Traditional name: 8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnoline
• Synonyms: 8-Phenyl-1,2,5-oxadiazolo[3,4-f]cinnoline

Database IDs

• MDL Number: MFCD00582800
• PubChem SID: 162039157
• PubChem CID: 2837747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5341854
• LogD (pH = 7.4): 2.5342283
• Log P: 2.5342288
• Molar Refractivity: 70.6836 cm^3
• Polarizability: 29.756096 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C

Safety Information

• Storage Warning: Irritant