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(E)-5-(1,3-dioxo-2-isoindolyl)-2-pentenenitrile

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

(E)-5-(1,3-dioxo-2-isoindolyl)-2-pentenenitrile
SpectraBase Compound ID CHXka89IcC0
InChI InChI=1S/C13H10N2O2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h1-4,6-7H,5,9H2/b4-1+
InChIKey VJNBTDSNKMKLQZ-DAFODLJHSA-N
Mol Weight 226.23 g/mol
Molecular Formula C13H10N2O2
Exact Mass 226.074228 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CMcNEPR9INo
Name (E)-5-(1,3-Dioxo-2-isoindolyl)-2-pentenenitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.074227568 u
Formula C13H10N2O2
InChI InChI=1S/C13H10N2O2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h1-4,6-7H,5,9H2/b4-1+
InChIKey VJNBTDSNKMKLQZ-DAFODLJHSA-N
Molecular Weight 226.235 g/mol
SMILES C1(N(C(C=2C=CC=CC12)=O)CC\C=C\C#N)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.967254