(3Z)-3-(hydroxyimino)-5-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 260722
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: C\1(=N/O)/C(=O)Nc2c1cc(cc2)OC
• Canonical SMILES: O/N=C/1\C(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C9H8N2O3/c1-14-5-2-3-7-6(4-5)8(11-13)9(12)10-7/h2-4,13H,1H3,(H,10,11,12)
• InChIKey: OSKPVOXJKMUVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(hydroxyimino)-5-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-(hydroxyimino)-5-methoxy-1H-indol-2-one
• Synonyms: (3Z)-3-(hydroxyimino)-5-methoxy-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD01055848
• PubChem SID: 164316632
• PubChem CID: 5400193

CALCULATED PROPERTIES

• Acid pKa: 5.681224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5847503
• LogD (pH = 7.4): -0.8372571
• Log P: 0.80335206
• Molar Refractivity: 50.7599 cm^3
• Polarizability: 18.45552 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.489

Product Information

• Purity: 95%