4N6
Summary
| Name: | 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol |
| Formula: | C8 H7 Cl N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 258.619 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol |
| OpenEye OEToolkits | 1.9.2 | 2-[(7-chloranyl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c2c1nonc1c(cc2NCCO)Cl |
| InChI | InChI | 1.03 | InChI=1S/C8H7ClN4O4/c9-4-3-5(10-1-2-14)8(13(15)16)7-6(4)11-17-12-7/h3,10,14H,1-2H2 |
| InChIKey | InChI | 1.03 | NNUHMROEIBTAEX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCNc1cc(Cl)c2nonc2c1[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | OCCNc1cc(Cl)c2nonc2c1[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(c(c2c(c1Cl)non2)[N+](=O)[O-])NCCO |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(c(c2c(c1Cl)non2)[N+](=O)[O-])NCCO |
