QBS
Summary
| Name: | (2R)-2-(4-chlorophenyl)-3-oxobutanenitrile |
| Formula: | C10 H8 Cl N O |
| Formal charge: | 0 |
| Formula weight: | 193.63 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-(4-chlorophenyl)-3-oxobutanenitrile |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-(4-chlorophenyl)-3-oxidanylidene-butanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C(c1ccc(cc1)Cl)C#N)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | IPBZEJZUAZXNOS-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@@H](C#N)c1ccc(Cl)cc1 |
| SMILES | CACTVS | 3.385 | CC(=O)[CH](C#N)c1ccc(Cl)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)[C@@H](C#N)c1ccc(cc1)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)C(C#N)c1ccc(cc1)Cl |
