(3Z)-3-(hydroxyimino)-7-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 232584
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: C\1(=N/O)/C(=O)Nc2c1cccc2C
• Canonical SMILES: O/N=C/1\C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C9H8N2O2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11-13/h2-4,13H,1H3,(H,10,11,12)
• InChIKey: ABYOCIIPFCSZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(hydroxyimino)-7-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-(hydroxyimino)-7-methyl-1H-indol-2-one
• Synonyms: (3Z)-7-methyl-1H-indole-2,3-dione 3-oxime

Database IDs

• CAS Number: 13208-96-3
• MDL Number: MFCD00456314
• PubChem SID: 164288494
• PubChem CID: 5374489

CALCULATED PROPERTIES

• Acid pKa: 6.2928443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4098613
• LogD (pH = 7.4): 0.3574354
• Log P: 1.4744447
• Molar Refractivity: 49.3379 cm^3
• Polarizability: 17.665632 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.817

Product Information

• Purity: 95%