5-tert-butyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 258269
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c12C(=O)C(=O)Nc1ccc(c2)C(C)(C)C
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C12H13NO2/c1-12(2,3)7-4-5-9-8(6-7)10(14)11(15)13-9/h4-6H,1-3H3,(H,13,14,15)
• InChIKey: FQRSABMKACVJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-tert-butyl-1H-indole-2,3-dione
• Synonyms: 5-tert-butyl-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD09730111
• PubChem SID: 164314179
• PubChem CID: 594898

CALCULATED PROPERTIES

• Acid pKa: 9.007204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1464715
• LogD (pH = 7.4): 3.136535
• Log P: 3.1465998
• Molar Refractivity: 59.1409 cm^3
• Polarizability: 21.811869 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.654

Product Information

• Purity: 95%