A1IB9
Summary
| Name: | (2E)-3-(4-nitrophenyl)prop-2-en-1-ol |
| Synonyms: | (~{E})-3-(4-nitrophenyl)prop-2-en-1-ol |
| Formula: | C9 H9 N O3 |
| Formal charge: | 0 |
| Formula weight: | 179.173 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2E)-3-(4-nitrophenyl)prop-2-en-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (~{E})-3-(4-nitrophenyl)prop-2-en-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=[N+]([O-])c1ccc(/C=C/CO)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6,11H,7H2/b2-1+ |
| InChIKey | InChI | 1.06 | LGXXEDSIJZHDBN-OWOJBTEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC/C=C/c1ccc(cc1)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | OCC=Cc1ccc(cc1)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1/C=C/CO)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1C=CCO)[N+](=O)[O-] |
