(3Z)-3-hydrazinylidene-1-(prop-2-en-1-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 230912
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: C\1(=N/N)/C(=O)N(c2c1cccc2)CC=C
• Canonical SMILES: C=CCN1c2ccccc2/C(=N/N)/C1=O
• InChI: InChI=1S/C11H11N3O/c1-2-7-14-9-6-4-3-5-8(9)10(13-12)11(14)15/h2-6H,1,7,12H2/b13-10-
• InChIKey: OHYXKZLBQBTAIO-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-hydrazinylidene-1-(prop-2-en-1-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-hydrazinylidene-1-(prop-2-en-1-yl)indol-2-one
• Synonyms: 1-Allyl-3-hydrazono-1,3-dihydro-indol-2-one

Database IDs

• CAS Number: 832-83-7
• MDL Number: MFCD00614456
• PubChem SID: 164286822
• PubChem CID: 6870775

CALCULATED PROPERTIES

• Acid pKa: 19.527308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.263039
• LogD (pH = 7.4): 1.2630452
• Log P: 1.2630453
• Molar Refractivity: 59.2948 cm^3
• Polarizability: 21.894363 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 132°C
• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%