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

• ChemBase ID: 112947
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=NO)C(=O)c2c(C1)ccc(c2)OC
• Canonical SMILES: ON=C1Cc2c(C1=O)cc(cc2)OC
• InChI: InChI=1S/C10H9NO3/c1-14-7-3-2-6-4-9(11-13)10(12)8(6)5-7/h2-3,5,13H,4H2,1H3
• InChIKey: BNMBBZNFBBNMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24077-98-3
• MDL Number: MFCD19381747
• PubChem SID: 162097767
• PubChem CID: 6399829

CALCULATED PROPERTIES

• Acid pKa: 9.524839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5329747
• LogD (pH = 7.4): 1.5297834
• Log P: 1.5330155
• Molar Refractivity: 50.7556 cm^3
• Polarizability: 19.13385 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210 °C

Product Information

• Purity: > 95%