![N-Oxide benzo[B]-1,4-diazabicyclo[2.2.2]octene](/api/spectrum/7MNMGYfPTJQ/structure.png?h=300&w=458 "N-Oxide benzo[B]-1,4-diazabicyclo[2.2.2]octene")
| SpectraBase Compound ID | HVDC9yOlUnF |
|---|---|
| InChI | InChI=1S/C10H12N2O/c13-12-7-5-11(6-8-12)9-3-1-2-4-10(9)12/h1-4H,5-8H2 |
| InChIKey | VFSVHIRERJSMFT-UHFFFAOYSA-N |
| Mol Weight | 176.22 g/mol |
| Molecular Formula | C10H12N2O |
| Exact Mass | 176.094963 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7MNMGYfPTJQ |
|---|---|
| Name | N-Oxide benzo[B]-1,4-diazabicyclo[2.2.2]octene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 176.094963013 u |
| Formula | C10H12N2O |
| InChI | InChI=1S/C10H12N2O/c13-12-7-5-11(6-8-12)9-3-1-2-4-10(9)12/h1-4H,5-8H2 |
| InChIKey | VFSVHIRERJSMFT-UHFFFAOYSA-N |
| Molecular Weight | 176.219 g/mol |
| SMILES | C12=C(C=CC=C2)N2(CCN1CC2)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.888346 |