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

• ChemBase ID: 57379
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1ccc2c(c1)C(=O)C(=O)N2CC
• Canonical SMILES: CCN1C(=O)C(=O)c2c1cccc2
• InChI: InChI=1S/C10H9NO2/c1-2-11-8-6-4-3-5-7(8)9(12)10(11)13/h3-6H,2H2,1H3
• InChIKey: ORYSFKVWQQMDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-ethylindole-2,3-dione
• Synonyms: 1-Ethyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 4290-94-2
• MDL Number: MFCD00224220
• PubChem SID: 162062142
• PubChem CID: 316076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1724176
• LogD (pH = 7.4): 1.1724176
• Log P: 1.1724176
• Molar Refractivity: 48.3395 cm^3
• Polarizability: 18.213243 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.982
• Hydrophobicity(logP): 1.093

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%