(4-ethenylphenyl) 3-nitroso-4-oxidanyl-benzoate; iron(2+); [4-[(E)-2-oxidanylethenyl]phenyl] 3-nitroso-4-oxidanyl-benzoate

Systemtic Name: (4-ethenylphenyl) 3-nitroso-4-oxidanyl-benzoate; iron(2+); [4-[(E)-2-oxidanylethenyl]phenyl] 3-nitroso-4-oxidanyl-benzoate Openeye Name: ferrous; [4-[(E)-2-hydroxyvinyl]phenyl] 4-hydroxy-3-nitroso-benzoate; (4-vinylphenyl) 4-hydroxy-3-nitroso-benzoate CAS Name: 4-hydroxy-3-nitrosobenzoic acid (4-ethenylphenyl) ester; 4-hydroxy-3-nitrosobenzoic acid [4-[(E)-2-hydroxyethenyl]phenyl] ester; iron(2+) IUPAC Name: (4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate; [4-[(E)-2-hydroxyethenyl]phenyl] 4-hydroxy-3-nitrosobenzoate; iron(2+) Traditional Name: ferrous; 4-hydroxy-3-nitroso-benzoic acid [4-[(E)-2-hydroxyvinyl]phenyl] ester; 4-hydroxy-3-nitroso-benzoic acid (4-vinylphenyl) ester Formula: C45H33FeN3O14+2 MolecularWeight: 895.60022

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Descriptors Computed from Structure

Canonical SMILES:

C=CC1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)O)N=O.C1=CC(=CC=C1C=CO)OC(=O)C2=CC(=C(C=C2)O)N=O.C1=CC(=CC=C1C=CO)OC(=O)C2=CC(=C(C=C2)O)N=O.[Fe+2]

Isomeric SMILES

C=CC1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)O)N=O.C1=CC(=CC=C1/C=C/O)OC(=O)C2=CC(=C(C=C2)O)N=O.C1=CC(=CC=C1/C=C/O)OC(=O)C2=CC(=C(C=C2)O)N=O.[Fe+2]

InChI

InChI=1S/2C15H11NO5.C15H11NO4.Fe/c2*17-8-7-10-1-4-12(5-2-10)21-15(19)11-3-6-14(18)13(9-11)16-20;1-2-10-3-6-12(7-4-10)20-15(18)11-5-8-14(17)13(9-11)16-19;/h2*1-9,17-18H;2-9,17H,1H2;/q;;;+2/b2*8-7+;;