| SpectraBase Spectrum ID |
GhATrhKz6E6 |
| Name |
4-{[(3',4'-dihydro-4'-methyl-7'-nitro-3'-oxo-2H-1',4'-benzoxazin-2'-yl)amino]methyl}-benzonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
338.101504943 u |
| Formula |
C17H14N4O4 |
| InChI |
InChI=1S/C17H14N4O4/c1-20-14-7-6-13(21(23)24)8-15(14)25-16(17(20)22)19-10-12-4-2-11(9-18)3-5-12/h2-8,16,19H,10H2,1H3 |
| InChIKey |
SCJVLGDISQCICE-UHFFFAOYSA-N |
| Molecular Weight |
338.323 g/mol |
| SMILES |
C1(N(C2=C(OC1NCC1=CC=C(C#N)C=C1)C=C(C=C2)N(=O)=O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.878046 |
![4-{[(3',4'-dihydro-4'-methyl-7'-nitro-3'-oxo-2H-1',4'-benzoxazin-2'-yl)amino]methyl}-benzonitrile](/api/spectrum/GhATrhKz6E6/structure.png?h=300&w=458 "4-{[(3',4'-dihydro-4'-methyl-7'-nitro-3'-oxo-2H-1',4'-benzoxazin-2'-yl)amino]methyl}-benzonitrile")
