[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4,5-dimethoxy-2-nitro-benzoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4,5-dimethoxy-2-nitro-benzoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 4,5-dimethoxy-2-nitro-benzoate CAS Name: 4,5-dimethoxy-2-nitrobenzoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate Traditional Name: 4,5-dimethoxy-2-nitro-benzoic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H26N2O7 MolecularWeight: 418.44034

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])OC

InChI

InChI=1S/C21H26N2O7/c1-28-17-6-15(16(23(26)27)7-18(17)29-2)20(25)30-11-19(24)22-21-8-12-3-13(9-21)5-14(4-12)10-21/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,22,24)