A1CD8
Summary
| Name: | 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one |
| Formula: | C14 H14 Cl N O |
| Formal charge: | 0 |
| Formula weight: | 247.72 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 1-[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(=O)c1cc(C)n(c2ccc(Cl)cc2)c1C |
| InChI | InChI | 1.06 | InChI=1S/C14H14ClNO/c1-9-8-14(11(3)17)10(2)16(9)13-6-4-12(15)5-7-13/h4-8H,1-3H3 |
| InChIKey | InChI | 1.06 | RWQMMYISCOZAKD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)c1cc(C)n(c1C)c2ccc(Cl)cc2 |
| SMILES | CACTVS | 3.385 | CC(=O)c1cc(C)n(c1C)c2ccc(Cl)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)C |
