4-ethynyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 45216
• Molecular Formular: C10H5NO2
• Molecular Mass: 171.1522
• Monoisotopic Mass: 171.03202841
• SMILES: C1(=O)Nc2c(C1=O)c(C#C)ccc2
• Canonical SMILES: C#Cc1cccc2c1C(=O)C(=O)N2
• InChI: InChI=1S/C10H5NO2/c1-2-6-4-3-5-7-8(6)9(12)10(13)11-7/h1,3-5H,(H,11,12,13)
• InChIKey: MWOQOTSLYZKRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-ethynyl-1H-indole-2,3-dione
• Synonyms: 4-Ethynyl-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD13193105
• PubChem SID: 162049979
• PubChem CID: 45588411

CALCULATED PROPERTIES

• Acid pKa: 8.852754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7521957
• LogD (pH = 7.4): 1.7380929
• Log P: 1.7523788
• Molar Refractivity: 45.6473 cm^3
• Polarizability: 17.116228 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%