2K6
Summary
| Name: | (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile |
| Formula: | C13 H15 N O2 |
| Formal charge: | 0 |
| Formula weight: | 217.264 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile |
| OpenEye OEToolkits | 1.7.6 | (3R)-3-(4-methoxyphenyl)-5-oxidanylidene-hexanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C)CC(c1ccc(OC)cc1)CC#N |
| InChI | InChI | 1.03 | InChI=1S/C13H15NO2/c1-10(15)9-12(7-8-14)11-3-5-13(16-2)6-4-11/h3-6,12H,7,9H2,1-2H3/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | UZVHUQSCXULJKG-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[C@H](CC#N)CC(C)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[CH](CC#N)CC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)C[C@@H](CC#N)c1ccc(cc1)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)CC(CC#N)c1ccc(cc1)OC |
