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2-Hydroxymethyl-5-(4-nitrophenylethynyl)-1-azabicyclo[2.2.2]octane

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

2-Hydroxymethyl-5-(4-nitrophenylethynyl)-1-azabicyclo[2.2.2]octane
SpectraBase Compound ID 2b3i4CPX9ZJ
InChI InChI=1S/C16H18N2O3/c19-11-16-9-13-7-8-17(16)10-14(13)4-1-12-2-5-15(6-3-12)18(20)21/h2-3,5-6,13-14,16,19H,7-11H2
InChIKey BLFFPFQPHCTQQA-UHFFFAOYSA-N
Mol Weight 286.33 g/mol
Molecular Formula C16H18N2O3
Exact Mass 286.131742 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID blXJzwtlEj
Name 2-Hydroxymethyl-5-(4-nitrophenylethynyl)-1-azabicyclo[2.2.2]octane
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 286.131742445 u
Formula C16H18N2O3
InChI InChI=1S/C16H18N2O3/c19-11-16-9-13-7-8-17(16)10-14(13)4-1-12-2-5-15(6-3-12)18(20)21/h2-3,5-6,13-14,16,19H,7-11H2
InChIKey BLFFPFQPHCTQQA-UHFFFAOYSA-N
SMILES C=1(N(=O)=O)C=CC(C#CC2CN3CCC2CC3CO)=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.940747