6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanoyl chloride

• ChemBase ID: 76643
• Molecular Formular: C14H14ClNO3
• Molecular Mass: 279.71886
• Monoisotopic Mass: 279.06622099
• SMILES: N1(C(=O)c2c(cccc2)C1=O)CCCCCC(=O)Cl
• Canonical SMILES: ClC(=O)CCCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H14ClNO3/c15-12(17)8-2-1-5-9-16-13(18)10-6-3-4-7-11(10)14(16)19/h3-4,6-7H,1-2,5,8-9H2
• InChIKey: KOQCISGPATVUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanoyl chloride
• IUPAC Traditional name: 6-(1,3-dioxoisoindol-2-yl)hexanoyl chloride
• Synonyms: 6-(Phthalimid-1-yl)hexanoyl chloride; 6-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)hexanoyl chloride; N-(6-Chloro-6-oxohexyl)phthalimide

Database IDs

• MDL Number: MFCD02656537
• PubChem SID: 162041547
• PubChem CID: 594868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3432233
• LogD (pH = 7.4): 2.3432233
• Log P: 2.3432233
• Molar Refractivity: 72.811 cm^3
• Polarizability: 27.177353 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant