[1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C21H26N2O5 MolecularWeight: 386.44154

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O5/c1-12(19(24)21-9-13-5-14(10-21)7-15(6-13)11-21)28-20(25)16-3-4-17(22-2)18(8-16)23(26)27/h3-4,8,12-15,22H,5-7,9-11H2,1-2H3