6-azanylidene-3-(5-bromanyl-2-methoxy-phenyl)-8-ethyl-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

Systemtic Name: 6-azanylidene-3-(5-bromanyl-2-methoxy-phenyl)-8-ethyl-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile Openeye Name: 3-(5-bromo-2-methoxy-phenyl)-8-ethyl-6-imino-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile CAS Name: 3-(5-bromo-2-methoxyphenyl)-8-ethyl-6-imino-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile IUPAC Name: 3-(5-bromo-2-methoxyphenyl)-8-ethyl-6-imino-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile Traditional Name: 3-(5-bromo-2-methoxy-phenyl)-8-ethyl-6-imino-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile Formula: C21H21BrN4O3 MolecularWeight: 457.32044

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Descriptors Computed from Structure

Canonical SMILES:

CCCC12C(C(C(=N)O1)(C(C(O2)C3=C(C=CC(=C3)Br)OC)(C#N)C#N)C#N)CC

Isomeric SMILES

CCCC12C(C(C(=N)O1)(C(C(O2)C3=C(C=CC(=C3)Br)OC)(C#N)C#N)C#N)CC

InChI

InChI=1S/C21H21BrN4O3/c1-4-8-21-16(5-2)20(12-25,18(26)29-21)19(10-23,11-24)17(28-21)14-9-13(22)6-7-15(14)27-3/h6-7,9,16-17,26H,4-5,8H2,1-3H3