T2J
Summary
| Name: | 1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one |
| Formula: | C12 H15 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 249.266 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[4-(2-nitrophenyl)piperazin-1-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N2(c1ccccc1[N+]([O-])=O)CCN(CC2)C(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-4-2-3-5-12(11)15(17)18/h2-5H,6-9H2,1H3 |
| InChIKey | InChI | 1.03 | LEDSXFUCNNKEDB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)c2ccccc2[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)c2ccccc2[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)c2ccccc2[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)c2ccccc2[N+](=O)[O-] |
