1UZ
Summary
| Name: | 4-(4-oxo-4H-chromen-2-yl)benzonitrile |
| Formula: | C16 H9 N O2 |
| Formal charge: | 0 |
| Formula weight: | 247.248 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(4-oxo-4H-chromen-2-yl)benzonitrile |
| OpenEye OEToolkits | 1.7.6 | 4-(4-oxidanylidenechromen-2-yl)benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-9H |
| InChIKey | InChI | 1.03 | VDQXIGZGRYCKAE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N |
| SMILES | CACTVS | 3.370 | O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N |
