(3Z)-3-hydrazinylidene-4-iodo-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 50697
• Molecular Formular: C8H6IN3O
• Molecular Mass: 287.05721
• Monoisotopic Mass: 286.95555983
• SMILES: C\1(=N\N)/c2c(NC1=O)cccc2I
• Canonical SMILES: N/N=C/1\C(=O)Nc2c1c(I)ccc2
• InChI: InChI=1S/C8H6IN3O/c9-4-2-1-3-5-6(4)7(12-10)8(13)11-5/h1-3H,10H2,(H,11,12,13)
• InChIKey: SHSOXZKHVRIXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-hydrazinylidene-4-iodo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-hydrazinylidene-4-iodo-1H-indol-2-one
• Synonyms: 4-Iodo-1H-indole-2,3-dione 3-hydrazone

Database IDs

• MDL Number: MFCD14581627
• PubChem SID: 162055460
• PubChem CID: 45588413

CALCULATED PROPERTIES

• Acid pKa: 9.839529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5966547
• LogD (pH = 7.4): 1.5951768
• Log P: 1.5966738
• Molar Refractivity: 60.3787 cm^3
• Polarizability: 21.89423 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%