A08
Summary
| Name: | (2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile |
| Formula: | C13 H8 Cl2 N2 |
| Formal charge: | 0 |
| Formula weight: | 263.122 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-(6-chloranylpyridin-2-yl)-2-(4-chlorophenyl)ethanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1nc(ccc1)C(C#N)c2ccc(Cl)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C13H8Cl2N2/c14-10-6-4-9(5-7-10)11(8-16)12-2-1-3-13(15)17-12/h1-7,11H/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | KFUYTJBERFHHIL-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Clc1ccc(cc1)[C@H](C#N)c2cccc(Cl)n2 |
| SMILES | CACTVS | 3.370 | Clc1ccc(cc1)[CH](C#N)c2cccc(Cl)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(nc(c1)Cl)[C@@H](C#N)c2ccc(cc2)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(nc(c1)Cl)C(C#N)c2ccc(cc2)Cl |
