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

• ChemBase ID: 124431
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: C1(=O)N(c2c(C1=O)cccc2)CCCl
• Canonical SMILES: ClCCN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C10H8ClNO2/c11-5-6-12-8-4-2-1-3-7(8)9(13)10(12)14/h1-4H,5-6H2
• InChIKey: YWYAMZMSYNHYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-(2-chloroethyl)indole-2,3-dione
• Synonyms: 1-(2-chloroethyl)indoline-2,3-dione

Database IDs

• PubChem SID: 162218784
• PubChem CID: 1896570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4800994
• LogD (pH = 7.4): 1.4800994
• Log P: 1.4800994
• Molar Refractivity: 52.9342 cm^3
• Polarizability: 20.079313 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true