4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanenitrile

• ChemBase ID: 72238
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCC#N
• Canonical SMILES: N#CCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H10N2O2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,8H2
• InChIKey: VORDNGFQVIFSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanenitrile
• IUPAC Traditional name: 4-(1,3-dioxoisoindol-2-yl)butanenitrile
• Synonyms: 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)butanenitrile

Database IDs

• PubChem SID: 162104079
• PubChem CID: 260950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9787052
• LogD (pH = 7.4): 0.9787052
• Log P: 0.9787052
• Molar Refractivity: 58.7298 cm^3
• Polarizability: 21.367167 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT