JNY
概要
| 表記: | 6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile |
| 組成式: | C8 H5 F3 N2 O |
| 電荷: | 0 |
| 化学式量: | 202.133 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 | 6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile |
| OpenEye OEToolkits | 2.0.6 | 6-methyl-2-oxidanylidene-4-(trifluoromethyl)-1~{H}-pyridine-3-carbonitrile |
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 | CC1=CC(C(F)(F)F)=C(C#N)C(N1)=O |
| InChI | InChI | 1.03 | InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14) |
| InChIKey | InChI | 1.03 | IMPQPQKUDMOZHV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F |
