66Y
Summary
| Name: | (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one |
| Formula: | C6 H7 N O |
| Formal charge: | 0 |
| Formula weight: | 109.126 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one |
| OpenEye OEToolkits | 2.0.4 | (1~{R},4~{S})-3-azabicyclo[2.2.1]hept-5-en-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C2NC(=O)C1C=C2 |
| InChI | InChI | 1.03 | InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1 |
| InChIKey | InChI | 1.03 | DDUFYKNOXPZZIW-CRCLSJGQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1N[C@H]2C[C@@H]1C=C2 |
| SMILES | CACTVS | 3.385 | O=C1N[CH]2C[CH]1C=C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C1[C@@H]2C=C[C@H]1NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.4 | C1C2C=CC1NC2=O |
