U1B
Summary
| Name: | 4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde |
| Synonyms: | 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzaldehyde |
| Formula: | C12 H14 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 250.251 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | GGOBRMGVXJGMTC-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C=O)N2CCC[C@@H](C2)O)N(=O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C=O)N2CCCC(C2)O)N(=O)=O |
