1-(prop-2-yn-1-yl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 40252
• Molecular Formular: C11H7NO2
• Molecular Mass: 185.17878
• Monoisotopic Mass: 185.04767847
• SMILES: C1(=O)N(c2c(C1=O)cccc2)CC#C
• Canonical SMILES: C#CCN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C11H7NO2/c1-2-7-12-9-6-4-3-5-8(9)10(13)11(12)14/h1,3-6H,7H2
• InChIKey: MGVPLJCIKWDYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)indole-2,3-dione
• Synonyms: 1-(2-Propynyl)-1H-indole-2,3-dione; 1-(prop-2-yn-1-yl)-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• CAS Number: 4290-87-3
• MDL Number: MFCD00225166
• PubChem SID: 162045015
• PubChem CID: 1909002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0436927
• LogD (pH = 7.4): 1.0436927
• Log P: 1.0436927
• Molar Refractivity: 51.1711 cm^3
• Polarizability: 18.95852 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C; 158 - 161 °C; 158-161°C
• Hydrophobicity(logP): 0.664

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%