2-(3-chloropropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 81954
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: N1(C(=O)c2ccccc2C1=O)CCCCl
• Canonical SMILES: ClCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H10ClNO2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2
• InChIKey: FPOGOQMFQWNJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3-chloropropyl)isoindole-1,3-dione
• Synonyms: 2-(3-chloropropyl)isoindoline-1,3-dione

Database IDs

• MDL Number: MFCD00158628
• PubChem SID: 162069073
• PubChem CID: 245265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6415486
• LogD (pH = 7.4): 1.6415486
• Log P: 1.6415486
• Molar Refractivity: 58.4202 cm^3
• Polarizability: 21.528227 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true