[2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-(1-adamantylmethylamino)-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-(1-adamantylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-(1-adamantylmethylamino)-2-keto-ethyl] ester Formula: C21H27N3O5 MolecularWeight: 401.45618

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O5/c1-22-17-3-2-16(7-18(17)24(27)28)20(26)29-11-19(25)23-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,13-15,22H,4-6,8-12H2,1H3,(H,23,25)