8-acetyl-6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-3-ium-3-olate

• ChemBase ID: 81686
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: o1[n+](c2c(n1)c1c(n(c(c1C(=O)C)C)OC)cc2)[O-]
• Canonical SMILES: COn1c(C)c(c2c1ccc1c2no[n+]1[O-])C(=O)C
• InChI: InChI=1S/C12H11N3O4/c1-6-10(7(2)16)11-8(14(6)18-3)4-5-9-12(11)13-19-15(9)17/h4-5H,1-3H3
• InChIKey: YIWFQUFHCCZEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-3-ium-3-olate
• IUPAC Traditional name: 8-acetyl-6-methoxy-7-methyl-[1,2,5]oxadiazolo[3,4-e]indol-3-ium-3-olate
• Synonyms: 1-(6-Methoxy-7-methyl-3-oxido-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl)ethan-1-one; 8-Acetyl-6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole 3-oxide

Database IDs

• MDL Number: MFCD00476678
• PubChem SID: 162068805
• PubChem CID: 540830

CALCULATED PROPERTIES

• Acid pKa: 15.379592
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4931
• LogD (pH = 7.4): 0.4931
• Log P: 0.4931
• Molar Refractivity: 89.7318 cm^3
• Polarizability: 26.71033 Å^3
• Polar Surface Area: 82.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-200°C

Safety Information

• Storage Warning: Irritant