4YS
Summary
| Name: | isoquinolin-1(2H)-one |
| Formula: | C9 H7 N O |
| Formal charge: | 0 |
| Formula weight: | 145.158 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | isoquinolin-1(2H)-one |
| OpenEye OEToolkits | 1.9.2 | 2H-isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cccc2c1C=CNC2=O |
| InChI | InChI | 1.03 | InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) |
| InChIKey | InChI | 1.03 | VDBNYAPERZTOOF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC=Cc2ccccc12 |
| SMILES | CACTVS | 3.385 | O=C1NC=Cc2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C=CNC2=O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C=CNC2=O |
