[1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 3-nitrobenzoate

Systemtic Name: [1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 3-nitrobenzoate Openeye Name: [2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-adamantyl)-1-oxopropan-2-yl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C20H23NO5 MolecularWeight: 357.40032

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H23NO5/c1-12(26-19(23)16-3-2-4-17(8-16)21(24)25)18(22)20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,12-15H,5-7,9-11H2,1H3