1-(2-methylpropyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 60683
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CC(C)C
• Canonical SMILES: CC(CN1c2ccccc2C(=O)C1=O)C
• InChI: InChI=1S/C12H13NO2/c1-8(2)7-13-10-6-4-3-5-9(10)11(14)12(13)15/h3-6,8H,7H2,1-2H3
• InChIKey: NZLZSOVOTGYGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-(2-methylpropyl)indole-2,3-dione
• Synonyms: 1-isobutylindoline-2,3-dione; 1-Isobutyl-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD03147383
• PubChem SID: 162026424
• PubChem CID: 2387233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.059913
• LogD (pH = 7.4): 2.059913
• Log P: 2.059913
• Molar Refractivity: 57.3351 cm^3
• Polarizability: 21.89007 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.021

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%