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 |