2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]isoquinolin-2-ium--bromide (1/1)
Chemical Structure Depiction of
2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]isoquinolin-2-ium--bromide (1/1)
2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]isoquinolin-2-ium--bromide (1/1)
Compound characteristics
| Compound ID: | 0986-0276 |
| Compound Name: | 2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]isoquinolin-2-ium--bromide (1/1) |
| Molecular Weight: | 387.23 |
| Molecular Formula: | C18 H15 N2 O3 |
| Salt: | Br- |
| Smiles: | Cc1ccc(cc1[N+]([O-])=O)C(C[n+]1ccc2ccccc2c1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.8562 |
| logD: | 3.8562 |
| logSw: | -3.8088 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 48.98 |
| InChI Key: | WPQHWKGFQCQWRA-UHFFFAOYSA-N |