8NH
Summary
| Name: | 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE |
| Formula: | C14 H12 Cl N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 305.716 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-chloro-4-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-3-methylbenzonitrile |
| OpenEye OEToolkits | 1.5.0 | 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methyl-benzonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N#Cc1ccc(c(c1Cl)C)N2C(=O)C3N(C2=O)CCC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1c(Cl)c(ccc1N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)C#N |
| SMILES | CACTVS | 3.341 | Cc1c(Cl)c(ccc1N2C(=O)[CH]3[CH](O)CCN3C2=O)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(ccc(c1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(ccc(c1Cl)C#N)N2C(=O)C3C(CCN3C2=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | KEJORAMIZFOODM-PWSUYJOCSA-N |
