A1CT7
Summary
| Name: | 5-(hex-1-yn-1-yl)-3-methylpyridin-2(1H)-one |
| Formula: | C12 H15 N O |
| Formal charge: | 0 |
| Formula weight: | 189.254 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-(hex-1-yn-1-yl)-3-methylpyridin-2(1H)-one |
| OpenEye OEToolkits | 3.1.0.0 | 5-hex-1-ynyl-3-methyl-1~{H}-pyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1=CC(C#CCCCC)=CNC1=O |
| InChI | InChI | 1.06 | InChI=1S/C12H15NO/c1-3-4-5-6-7-11-8-10(2)12(14)13-9-11/h8-9H,3-5H2,1-2H3,(H,13,14) |
| InChIKey | InChI | 1.06 | JUPJUMBPPPTXCI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC#CC1=CNC(=O)C(=C1)C |
| SMILES | CACTVS | 3.385 | CCCCC#CC1=CNC(=O)C(=C1)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCCC#CC1=CNC(=O)C(=C1)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCCC#CC1=CNC(=O)C(=C1)C |
