3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanenitrile

• ChemBase ID: 71619
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC#N
• Canonical SMILES: N#CCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H8N2O2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,7H2
• InChIKey: LOOWMCWVRNEZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanenitrile
• IUPAC Traditional name: 3-(1,3-dioxoisoindol-2-yl)propanenitrile
• Synonyms: 3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanenitrile; 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanenitrile; 3-(1,3-dioxoisoindolin-2-yl)propanenitrile

Database IDs

• MDL Number: MFCD00090743
• PubChem SID: 162037097
• PubChem CID: 352169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.690044
• LogD (pH = 7.4): 0.690044
• Log P: 0.690044
• Molar Refractivity: 53.9748 cm^3
• Polarizability: 19.536575 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.96

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%