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(E)-4-(1,3-dioxo-2-isoindolyl)-2-butenenitrile

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

(E)-4-(1,3-dioxo-2-isoindolyl)-2-butenenitrile
SpectraBase Compound ID J9GPe0416aQ
InChI InChI=1S/C12H8N2O2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-6H,8H2/b4-3+
InChIKey FGDHHSNLPFIAKD-ONEGZZNKSA-N
Mol Weight 212.21 g/mol
Molecular Formula C12H8N2O2
Exact Mass 212.058578 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Cza39azlyrP
Name (E)-4-(1,3-Dioxo-2-isoindolyl)-2-butenenitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 212.058577504 u
Formula C12H8N2O2
InChI InChI=1S/C12H8N2O2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-6H,8H2/b4-3+
InChIKey FGDHHSNLPFIAKD-ONEGZZNKSA-N
Molecular Weight 212.208 g/mol
SMILES C1(N(C(C=2C=CC=CC12)=O)C\C=C\C#N)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.958377