1BX
Summary
| Name: | 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one |
| Formula: | C13 H13 N O3 |
| Formal charge: | 0 |
| Formula weight: | 231.247 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one |
| OpenEye OEToolkits | 1.7.6 | 6-[(4-hydroxyphenyl)methyl]-4-methyl-1-oxidanyl-pyridin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C(C=C(N1O)Cc2ccc(O)cc2)C |
| InChI | InChI | 1.03 | InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3 |
| InChIKey | InChI | 1.03 | ABLXOGHWKHJQAM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2 |
| SMILES | CACTVS | 3.370 | CC1=CC(=O)N(O)C(=C1)Cc2ccc(O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CC(=O)N(C(=C1)Cc2ccc(cc2)O)O |
