4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]benzonitrile

• ChemBase ID: 44292
• Molecular Formular: C18H14N2O3
• Molecular Mass: 306.31536
• Monoisotopic Mass: 306.10044232
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCOc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)OCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H14N2O3/c19-12-13-6-8-14(9-7-13)23-11-3-10-20-17(21)15-4-1-2-5-16(15)18(20)22/h1-2,4-9H,3,10-11H2
• InChIKey: JVSQQQCDNYRHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]benzonitrile
• IUPAC Traditional name: 4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
• Synonyms: 4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propoxy]benzenecarbonitrile; 4-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-propoxy]benzenecarbonitrile

Database IDs

• MDL Number: MFCD09027126
• PubChem SID: 162049055
• PubChem CID: 18960990

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4772046
• LogD (pH = 7.4): 2.4772046
• Log P: 2.4772046
• Molar Refractivity: 85.3507 cm^3
• Polarizability: 31.762398 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%