| SpectraBase Spectrum ID |
KG4MUSJAJ9m |
| Name |
4-Butylamino-2-chloro-5-nitro-benzonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
253.061804336 u |
| Formula |
C11H12ClN3O2 |
| InChI |
InChI=1S/C11H12ClN3O2/c1-2-3-4-14-10-6-9(12)8(7-13)5-11(10)15(16)17/h5-6,14H,2-4H2,1H3 |
| InChIKey |
BMUVCXYXMGZPLN-UHFFFAOYSA-N |
| Molecular Weight |
253.689 g/mol |
| SMILES |
C1(N(=O)=O)=CC(C#N)=C(C=C1NCCCC)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.835867 |
