U3L
概要
| 表記: | (2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one |
| 組成式: | C8 H8 Br N3 O2 |
| 電荷: | 0 |
| 化学式量: | 258.072 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one |
| OpenEye OEToolkits | 2.0.7 | 6-bromanyl-2-(4,5-dihydro-1~{H}-imidazol-2-yl)-3-oxidanyl-1~{H}-pyridin-4-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | OC1=C(NC(Br)=CC1=O)C1=NCCN1 |
| InChI | InChI | 1.06 | InChI=1S/C8H8BrN3O2/c9-5-3-4(13)7(14)6(12-5)8-10-1-2-11-8/h3,14H,1-2H2,(H,10,11)(H,12,13) |
| InChIKey | InChI | 1.06 | UCBYETGFPVQHHE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1=C(NC(=CC1=O)Br)C2=NCCN2 |
| SMILES | CACTVS | 3.385 | OC1=C(NC(=CC1=O)Br)C2=NCCN2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CN=C(N1)C2=C(C(=O)C=C(N2)Br)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CN=C(N1)C2=C(C(=O)C=C(N2)Br)O |
