AII
Summary
| Name: | 2-propyl-1H-imidazole-4,5-dicarboxylic acid |
| Formula: | C8 H10 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 198.176 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-propyl-1H-imidazole-4,5-dicarboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-propyl-1~{H}-imidazole-4,5-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCc1nc(C(=O)O)c([NH]1)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H10N2O4/c1-2-3-4-9-5(7(11)12)6(10-4)8(13)14/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14) |
| InChIKey | InChI | 1.03 | BGPZYJSOTDBJMV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCc1[nH]c(C(O)=O)c(n1)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCc1[nH]c(C(O)=O)c(n1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCc1[nH]c(c(n1)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCc1[nH]c(c(n1)C(=O)O)C(=O)O |
