| SpectraBase Spectrum ID |
IcHBpQqq5fc |
| Name |
3-(3-Nitrophenyl)-3-[[oxo-(2-oxo-1-benzopyran-3-yl)methyl]amino]propanoic acid ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
410.111400921 u |
| Formula |
C21H18N2O7 |
| InChI |
InChI=1S/C21H18N2O7/c1-2-29-19(24)12-17(13-7-5-8-15(10-13)23(27)28)22-20(25)16-11-14-6-3-4-9-18(14)30-21(16)26/h3-11,17H,2,12H2,1H3,(H,22,25) |
| InChIKey |
WVKJIRWVJKELSW-UHFFFAOYSA-N |
| Molecular Weight |
410.382 g/mol |
| SMILES |
C=1(C(OC2=C(C1)C=CC=C2)=O)C(NC(CC(=O)OCC)C=1C=C(N(=O)=O)C=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.971498 |
![3-(3-Nitrophenyl)-3-[[oxo-(2-oxo-1-benzopyran-3-yl)methyl]amino]propanoic acid ethyl ester](/api/spectrum/IcHBpQqq5fc/structure.png?h=300&w=458 "3-(3-Nitrophenyl)-3-[[oxo-(2-oxo-1-benzopyran-3-yl)methyl]amino]propanoic acid ethyl ester")
