5-(propan-2-yl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 144159
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: CC(C)c1ccc2c(c1)C(=O)C(=O)N2
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)C(C)C
• InChI: InChI=1S/C11H11NO2/c1-6(2)7-3-4-9-8(5-7)10(13)11(14)12-9/h3-6H,1-2H3,(H,12,13,14)
• InChIKey: LFNQRSQKXQFHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-isopropyl-1H-indole-2,3-dione
• Synonyms: 5-Isopropyl-1H-indole-2,3-dione; 5-Isopropyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 150560-58-0
• MDL Number: MFCD02947184
• PubChem SID: 162238376
• PubChem CID: 589802

CALCULATED PROPERTIES

• Acid pKa: 9.01705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8464272
• LogD (pH = 7.4): 2.8367107
• Log P: 2.8465526
• Molar Refractivity: 54.6658 cm^3
• Polarizability: 19.973976 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.255

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H11NO2

DETAILS

Sigma Aldrich - CBR00340

Other Notes
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Legal Information
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