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

• ChemBase ID: 40042
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: C1(=O)N(c2c(C1=O)cccc2)CC=C
• Canonical SMILES: C=CCN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C11H9NO2/c1-2-7-12-9-6-4-3-5-8(9)10(13)11(12)14/h2-6H,1,7H2
• InChIKey: ZWNYDPBLEDGGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 830-74-0; 374598-03-5
• MDL Number: MFCD00224218
• PubChem SID: 162044805
• PubChem CID: 1713563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5468595
• LogD (pH = 7.4): 1.5468595
• Log P: 1.5468595
• Molar Refractivity: 52.7536 cm^3
• Polarizability: 19.807316 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 90 °C; 87-90°C
• Hydrophobicity(logP): 1.338

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%