![1-Nitrobenzo[e]pyrene](/api/spectrum/KCH2tKPuIUB/structure.png?h=300&w=458 "1-Nitrobenzo[e]pyrene")
| SpectraBase Compound ID | 1VDXzjs2yuo |
|---|---|
| InChI | InChI=1S/C20H11NO2/c22-21(23)17-11-10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)20(17)19(13)18(12)15/h1-11H |
| InChIKey | MXWQJYPMZBPDRV-UHFFFAOYSA-N |
| Mol Weight | 297.31 g/mol |
| Molecular Formula | C20H11NO2 |
| Exact Mass | 297.078979 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KCH2tKPuIUB |
|---|---|
| Name | 3-Nitrobenzo(E)pyrene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 297.078978596 u |
| Formula | C20H11NO2 |
| InChI | InChI=1S/C20H11NO2/c22-21(23)17-11-10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)20(17)19(13)18(12)15/h1-11H |
| InChIKey | MXWQJYPMZBPDRV-UHFFFAOYSA-N |
| Molecular Weight | 297.313 g/mol |
| SMILES | C12=CC=CC3=C2C=2C(C4=C1C=CC=C4)=C(C=CC2C=C3)N(=O)=O |