DS7
Summary
| Name: | 1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid |
| Formula: | C8 H11 N O2 |
| Formal charge: | 0 |
| Formula weight: | 153.178 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 1,2,5-trimethylpyrrole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1c(c(C(O)=O)cc1C)C |
| InChI | InChI | 1.03 | InChI=1S/C8H11NO2/c1-5-4-7(8(10)11)6(2)9(5)3/h4H,1-3H3,(H,10,11) |
| InChIKey | InChI | 1.03 | JTEBLTWGSAXWEE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c(C)cc(C(O)=O)c1C |
| SMILES | CACTVS | 3.385 | Cn1c(C)cc(C(O)=O)c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(c(n1C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(c(n1C)C)C(=O)O |
