| SpectraBase Compound ID | J6KZiEkkhgK |
|---|---|
| InChI | InChI=1S/C8H7N3O2/c1-10-7-3-2-6(5-9)4-8(7)11(12)13/h2-4,10H,1H3 |
| InChIKey | KTWMUUHEGDUZCG-UHFFFAOYSA-N |
| Mol Weight | 177.16 g/mol |
| Molecular Formula | C8H7N3O2 |
| Exact Mass | 177.053826 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8w9wTi80iah |
|---|---|
| Name | 4-(Methylamino)-3-nitrobenzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 177.053826475 u |
| Formula | C8H7N3O2 |
| InChI | InChI=1S/C8H7N3O2/c1-10-7-3-2-6(5-9)4-8(7)11(12)13/h2-4,10H,1H3 |
| InChIKey | KTWMUUHEGDUZCG-UHFFFAOYSA-N |
| Molecular Weight | 177.163 g/mol |
| SMILES | C1(=CC=C(C(=C1)N(=O)=O)NC)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.807261 |