3M2
概要
| 表記: | (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one |
| 組成式: | C11 H9 Br2 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 375.016 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 | (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one |
| OpenEye OEToolkits | 1.7.0 | (5Z)-2-azanyl-5-[(3,5-dibromo-4-hydroxy-phenyl)methylidene]-1-methyl-imidazol-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 | O=C\2N=C(N)N(C/2=C/c1cc(Br)c(O)c(Br)c1)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CN1C(=NC(=O)/C1=C/c2cc(Br)c(O)c(Br)c2)N |
| SMILES | CACTVS | 3.370 | CN1C(=NC(=O)C1=Cc2cc(Br)c(O)c(Br)c2)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN1/C(=C\c2cc(c(c(c2)Br)O)Br)/C(=O)N=C1N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CN1C(=Cc2cc(c(c(c2)Br)O)Br)C(=O)N=C1N |
| InChI | InChI | 1.03 | InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4- |
| InChIKey | InChI | 1.03 | XBSUMZSVMPLGBU-YWEYNIOJSA-N |
