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

• ChemBase ID: 74008
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: n1ncc(c2c1CCc1nonc21)C
• Canonical SMILES: Cc1cnnc2c1c1nonc1CC2
• InChI: InChI=1S/C9H8N4O/c1-5-4-10-11-6-2-3-7-9(8(5)6)13-14-12-7/h4H,2-3H2,1H3
• InChIKey: HZAFBLUOMVLSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 302604-98-4
• MDL Number: MFCD00466522
• PubChem SID: 162038927
• PubChem CID: 604633

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22137934
• LogD (pH = 7.4): 0.22208558
• Log P: 0.2220946
• Molar Refractivity: 51.373 cm^3
• Polarizability: 19.193922 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158°C

Safety Information

• Storage Warning: Irritant