CDJ
Summary
| Name: | 5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one |
| Formula: | C15 H11 Cl N2 O |
| Formal charge: | 0 |
| Formula weight: | 270.714 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one |
| OpenEye OEToolkits | 1.7.6 | 5-azanyl-3-(4-chlorophenyl)-2H-isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc3ccc(C2=Cc1c(cccc1N)C(=O)N2)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19) |
| InChIKey | InChI | 1.03 | WCRSKGPVBGETES-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | Nc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(c(c1)N)C=C(NC2=O)c3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(c(c1)N)C=C(NC2=O)c3ccc(cc3)Cl |
