27F
Summary
| Name: | 4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE |
| Formula: | C15 H9 N3 O |
| Formal charge: | 0 |
| Formula weight: | 247.251 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzonitrile |
| OpenEye OEToolkits | 1.9.2 | 4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19) |
| InChIKey | InChI | 1.03 | KINPFEIFSJMYNL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N |
| SMILES | CACTVS | 3.385 | O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N |
