2-(hydroxyimino)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 112948
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c12C(=O)C(=NO)Cc1cc(c(c2)OC)OC
• Canonical SMILES: ON=C1Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C11H11NO4/c1-15-9-4-6-3-8(12-14)11(13)7(6)5-10(9)16-2/h4-5,14H,3H2,1-2H3
• InChIKey: AXBBGHFTZOZJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxyimino)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-(hydroxyimino)-5,6-dimethoxy-3H-inden-1-one
• Synonyms: 5,6-dimethoxy-2-nitroso-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 2107-85-9
• MDL Number: MFCD18432057
• PubChem SID: 162097977
• PubChem CID: 6754004

CALCULATED PROPERTIES

• Acid pKa: 9.430608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3752935
• LogD (pH = 7.4): 1.3713326
• Log P: 1.3753443
• Molar Refractivity: 57.2188 cm^3
• Polarizability: 21.680859 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C

Product Information

• Purity: > 95%