[2-(1-adamantylamino)-2-oxidanylidene-ethyl] (E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] (E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] (E)-3-(4-chloro-3-nitro-phenyl)prop-2-enoate CAS Name: (E)-3-(4-chloro-3-nitrophenyl)-2-propenoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate Traditional Name: (E)-3-(4-chloro-3-nitro-phenyl)acrylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H23ClN2O5 MolecularWeight: 418.87072

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C=CC4=CC(=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)/C=C/C4=CC(=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H23ClN2O5/c22-17-3-1-13(8-18(17)24(27)28)2-4-20(26)29-12-19(25)23-21-9-14-5-15(10-21)7-16(6-14)11-21/h1-4,8,14-16H,5-7,9-12H2,(H,23,25)/b4-2+