2-methyl-8-nitro-3-[4-(propan-2-yl)phenyl]-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Chemical Structure Depiction of
2-methyl-8-nitro-3-[4-(propan-2-yl)phenyl]-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
2-methyl-8-nitro-3-[4-(propan-2-yl)phenyl]-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
Compound characteristics
| Compound ID: | C269-0248 |
| Compound Name: | 2-methyl-8-nitro-3-[4-(propan-2-yl)phenyl]-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one |
| Molecular Weight: | 367.4 |
| Molecular Formula: | C20 H21 N3 O4 |
| Smiles: | CC(C)c1ccc(cc1)N1C(NC2CC1(C)Oc1ccc(cc12)[N+]([O-])=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.7291 |
| logD: | 4.7291 |
| logSw: | -4.6324 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.458 |
| InChI Key: | KCVGXGWEXJYBTE-UHFFFAOYSA-N |