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

• ChemBase ID: 74188
• Molecular Formular: C9H6N4O
• Molecular Mass: 186.17014
• Monoisotopic Mass: 186.05416083
• SMILES: n1c2c(no1)ccc1c2cc(nn1)C
• Canonical SMILES: Cc1nnc2c(c1)c1nonc1cc2
• InChI: InChI=1S/C9H6N4O/c1-5-4-6-7(11-10-5)2-3-8-9(6)13-14-12-8/h2-4H,1H3
• InChIKey: BPXOLPGZIZVZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00582799
• PubChem SID: 162039107
• PubChem CID: 2736918

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63155645
• LogD (pH = 7.4): 0.6325112
• Log P: 0.63252336
• Molar Refractivity: 50.5109 cm^3
• Polarizability: 20.477072 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169°C

Safety Information

• Storage Warning: Irritant