(3Z)-5,7-dichloro-3-hydrazinylidene-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 230505
• Molecular Formular: C8H5Cl2N3O
• Molecular Mass: 230.0508
• Monoisotopic Mass: 228.98096716
• SMILES: C\1(=N\N)/c2c(NC1=O)c(cc(c2)Cl)Cl
• Canonical SMILES: N/N=C/1\C(=O)Nc2c1cc(Cl)cc2Cl
• InChI: InChI=1S/C8H5Cl2N3O/c9-3-1-4-6(5(10)2-3)12-8(14)7(4)13-11/h1-2H,11H2,(H,12,13,14)
• InChIKey: NUULTACWVNWYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-5,7-dichloro-3-hydrazinylidene-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-5,7-dichloro-3-hydrazinylidene-1H-indol-2-one
• Synonyms: 5,7-Dichloro-3-hydrazono-1,3-dihydro-indol-2-one

Database IDs

• CAS Number: 35246-87-8
• MDL Number: MFCD03147255
• PubChem SID: 164286415
• PubChem CID: 5892968

CALCULATED PROPERTIES

• Acid pKa: 9.202599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8757368
• LogD (pH = 7.4): 1.8693708
• Log P: 1.8758187
• Molar Refractivity: 56.6258 cm^3
• Polarizability: 20.49323 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%