42R
Summary
| Name: | (3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one |
| Formula: | C13 H14 Br N O2 |
| Formal charge: | 0 |
| Formula weight: | 296.16 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one |
| OpenEye OEToolkits | 1.7.6 | (3S)-6-(4-bromophenyl)-1,3-dimethyl-3-oxidanyl-2H-pyridin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc2ccc(C1=CC(=O)C(O)(C)CN1C)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C13H14BrNO2/c1-13(17)8-15(2)11(7-12(13)16)9-3-5-10(14)6-4-9/h3-7,17H,8H2,1-2H3/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | MVIALCCOVDELCS-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@](C)(O)C(=O)C=C1c2ccc(Br)cc2 |
| SMILES | CACTVS | 3.385 | CN1C[C](C)(O)C(=O)C=C1c2ccc(Br)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@]1(CN(C(=CC1=O)c2ccc(cc2)Br)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(CN(C(=CC1=O)c2ccc(cc2)Br)C)O |
