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 |