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

• ChemBase ID: 74009
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: n1c2c3cc(nnc3CCc2no1)C
• Canonical SMILES: Cc1nnc2c(c1)c1nonc1CC2
• InChI: InChI=1S/C9H8N4O/c1-5-4-6-7(11-10-5)2-3-8-9(6)13-14-12-8/h4H,2-3H2,1H3
• InChIKey: XCTGVAZZQSNJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 216218-93-8
• MDL Number: MFCD00297306
• PubChem SID: 162038928
• PubChem CID: 3246751

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16009034
• LogD (pH = 7.4): -0.15995832
• Log P: -0.15995663
• Molar Refractivity: 50.9233 cm^3
• Polarizability: 19.195484 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%