1-{6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethan-1-one

• ChemBase ID: 73730
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: o1nc2c(n1)c1c(n(c(c1C(=O)C)C)O)cc2
• Canonical SMILES: CC(=O)c1c(C)n(c2c1c1nonc1cc2)O
• InChI: InChI=1S/C11H9N3O3/c1-5-9(6(2)15)10-8(14(5)16)4-3-7-11(10)13-17-12-7/h3-4,16H,1-2H3
• InChIKey: YEOVCYIWTIZJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-hydroxy-7-methyl-[1,2,5]oxadiazolo[3,4-e]indol-8-yl}ethanone
• Synonyms: 8-Acetyl-7-methyl-6H-1,2,5-oxadiazolo[3,4-e]indol-6-ol

Database IDs

• MDL Number: MFCD00168579
• PubChem SID: 162038649
• PubChem CID: 703708

CALCULATED PROPERTIES

• Acid pKa: 11.593729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5069339
• LogD (pH = 7.4): 0.5069066
• Log P: 0.5069343
• Molar Refractivity: 61.9491 cm^3
• Polarizability: 24.299469 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301-303°C

Safety Information

• Storage Warning: Irritant