[2-[1-(1-adamantyl)ethylamino]-2-oxidanylidene-ethyl] 4-chloranyl-2-nitro-benzoate

Systemtic Name: [2-[1-(1-adamantyl)ethylamino]-2-oxidanylidene-ethyl] 4-chloranyl-2-nitro-benzoate Openeye Name: [2-[1-(1-adamantyl)ethylamino]-2-oxo-ethyl] 4-chloro-2-nitro-benzoate CAS Name: 4-chloro-2-nitrobenzoic acid [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate Traditional Name: 4-chloro-2-nitro-benzoic acid [2-[1-(1-adamantyl)ethylamino]-2-keto-ethyl] ester Formula: C21H25ClN2O5 MolecularWeight: 420.8866

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25ClN2O5/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)23-19(25)11-29-20(26)17-3-2-16(22)7-18(17)24(27)28/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,25)