88P
概要
表記: | ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate |
組成式: | C12 H15 N O3 |
電荷: | 0 |
化学式量: | 221.252 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 | ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate |
OpenEye OEToolkits | 2.0.6 | ethyl 3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindole-1-carboxylate |
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 | c21c(c(C(OCC)=O)nc1C)CCCC2=O |
InChI | InChI | 1.03 | InChI=1S/C12H15NO3/c1-3-16-12(15)11-8-5-4-6-9(14)10(8)7(2)13-11/h13H,3-6H2,1-2H3 |
InChIKey | InChI | 1.03 | QMQMLKBVJSOVCI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12 |
SMILES | CACTVS | 3.385 | CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2 |