U1J
概要
| 表記: | 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde |
| 組成式: | C14 H11 Br N2 O4 |
| 電荷: | 0 |
| 化学式量: | 351.152 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 | 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde |
| OpenEye OEToolkits | 2.0.7 | 5-bromanyl-3-[(4-methyl-3-nitro-phenyl)methoxy]pyridine-2-carbaldehyde |
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 | O=Cc1ncc(Br)cc1OCc1ccc(C)c(c1)[N+]([O-])=O |
| InChI | InChI | 1.06 | InChI=1S/C14H11BrN2O4/c1-9-2-3-10(4-13(9)17(19)20)8-21-14-5-11(15)6-16-12(14)7-18/h2-7H,8H2,1H3 |
| InChIKey | InChI | 1.06 | IEPAGAQTUCUSCM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(COc2cc(Br)cnc2C=O)cc1[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | Cc1ccc(COc2cc(Br)cnc2C=O)cc1[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1[N+](=O)[O-])COc2cc(cnc2C=O)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1[N+](=O)[O-])COc2cc(cnc2C=O)Br |
