2-[[2-acetamido-4-[1-cyanopropoxy(ethyl)amino]phenyl]diazenyl]-5-nitro-benzoic acid

Systemtic Name: 2-[[2-acetamido-4-[1-cyanopropoxy(ethyl)amino]phenyl]diazenyl]-5-nitro-benzoic acid Openeye Name: 2-[2-acetamido-4-[1-cyanopropoxy(ethyl)amino]phenyl]azo-5-nitro-benzoic acid CAS Name: 2-[2-acetamido-4-[1-cyanopropoxy(ethyl)amino]phenyl]azo-5-nitrobenzoic acid IUPAC Name: 2-[[2-acetamido-4-[1-cyanopropoxy(ethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid Traditional Name: 2-[2-acetamido-4-[1-cyanopropoxy(ethyl)amino]phenyl]azo-5-nitro-benzoic acid Formula: C21H22N6O6 MolecularWeight: 454.43598

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C#N)ON(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O)NC(=O)C

Isomeric SMILES

CCC(C#N)ON(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O)NC(=O)C

InChI

InChI=1S/C21H22N6O6/c1-4-16(12-22)33-26(5-2)14-6-9-19(20(11-14)23-13(3)28)25-24-18-8-7-15(27(31)32)10-17(18)21(29)30/h6-11,16H,4-5H2,1-3H3,(H,23,28)(H,29,30)