28B
Summary
| Name: | 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile |
| Formula: | C12 H8 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 212.204 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile |
| OpenEye OEToolkits | 1.7.6 | 3-(5-oxidanyl-6-oxidanylidene-1H-pyridin-3-yl)benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2C(O)=CC(c1cccc(C#N)c1)=CN2 |
| InChI | InChI | 1.03 | InChI=1S/C12H8N2O2/c13-6-8-2-1-3-9(4-8)10-5-11(15)12(16)14-7-10/h1-5,7,15H,(H,14,16) |
| InChIKey | InChI | 1.03 | IRHCHFJUGCVFNF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1=CC(=CNC1=O)c2cccc(c2)C#N |
| SMILES | CACTVS | 3.385 | OC1=CC(=CNC1=O)c2cccc(c2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)C2=CNC(=O)C(=C2)O)C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)C2=CNC(=O)C(=C2)O)C#N |
