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

• ChemBase ID: 71630
• Molecular Formular: C10H6N2O2
• Molecular Mass: 186.16684
• Monoisotopic Mass: 186.04292744
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC#N
• Canonical SMILES: N#CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H6N2O2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,6H2
• InChIKey: KJTIDLYAIIARFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00087362
• PubChem SID: 162037104
• PubChem CID: 345881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45303127
• LogD (pH = 7.4): 0.45303127
• Log P: 0.45303127
• Molar Refractivity: 49.2754 cm^3
• Polarizability: 17.708488 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.639

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%