1-propyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 60681
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C1(=O)N(c2c(C1=O)cccc2)CCC
• Canonical SMILES: CCCN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C11H11NO2/c1-2-7-12-9-6-4-3-5-8(9)10(13)11(12)14/h3-6H,2,7H2,1H3
• InChIKey: SSUNBCWMOHUMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-propylindole-2,3-dione
• Synonyms: 1-Propyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 41042-12-0
• MDL Number: MFCD00224226
• PubChem SID: 162026422
• PubChem CID: 1645090

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.69494
• Log P: 1.69494
• Molar Refractivity: 52.8635 cm^3
• Polarizability: 20.050966 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.69494

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.622

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%