3NY
Summary
| Name: | 5-nitro-1H-benzotriazole |
| Formula: | C6 H4 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 164.122 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-nitro-1H-benzotriazole |
| OpenEye OEToolkits | 1.7.0 | 5-nitro-1H-benzotriazole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1cc2nnnc2cc1 |
| SMILES_CANONICAL | CACTVS | 3.370 | [O-][N+](=O)c1ccc2[nH]nnc2c1 |
| SMILES | CACTVS | 3.370 | [O-][N+](=O)c1ccc2[nH]nnc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1[N+](=O)[O-])nn[nH]2 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1[N+](=O)[O-])nn[nH]2 |
| InChI | InChI | 1.03 | InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9) |
| InChIKey | InChI | 1.03 | AOCDQWRMYHJTMY-UHFFFAOYSA-N |
