TJS
Summary
| Name: | 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid |
| Formula: | C9 H10 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 194.187 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinazoline-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CCCC2=C1NC(N=C2C(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14) |
| InChIKey | InChI | 1.03 | STARWXDKVTUOKH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=NC(=O)NC2=C1CCCC2 |
| SMILES | CACTVS | 3.385 | OC(=O)C1=NC(=O)NC2=C1CCCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CCC2=C(C1)C(=NC(=O)N2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CCC2=C(C1)C(=NC(=O)N2)C(=O)O |
