9UM
概要
| 表記: | 3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione |
| 組成式: | C10 H11 Br N2 O2 |
| 電荷: | 0 |
| 化学式量: | 271.111 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 | 3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione |
| OpenEye OEToolkits | 2.0.6 | 7-(bromomethyl)-1,2,6-trimethyl-pyrazolo[1,2-a]pyrazole-3,5-dione |
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 | C1(=O)C(C)=C(C)N2C(=C(C(=O)N12)C)CBr |
| InChI | InChI | 1.03 | InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 |
| InChIKey | InChI | 1.03 | AHEWZZJEDQVLOP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(C)C(=O)N2N1C(=C(C)C2=O)CBr |
| SMILES | CACTVS | 3.385 | CC1=C(C)C(=O)N2N1C(=C(C)C2=O)CBr |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C |
