A1CW6
Summary
| Name: | 4-acetyl-2-(1H-pyrrol-1-yl)benzonitrile |
| Formula: | C13 H10 N2 O |
| Formal charge: | 0 |
| Formula weight: | 210.231 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-acetyl-2-(1H-pyrrol-1-yl)benzonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 4-ethanoyl-2-pyrrol-1-yl-benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(=O)c1ccc(C#N)c(c1)n1cccc1 |
| InChI | InChI | 1.06 | InChI=1S/C13H10N2O/c1-10(16)11-4-5-12(9-14)13(8-11)15-6-2-3-7-15/h2-8H,1H3 |
| InChIKey | InChI | 1.06 | RBOYSPLQMRWUAS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)c1ccc(C#N)c(c1)n2cccc2 |
| SMILES | CACTVS | 3.385 | CC(=O)c1ccc(C#N)c(c1)n2cccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(=O)c1ccc(c(c1)n2cccc2)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=O)c1ccc(c(c1)n2cccc2)C#N |
