[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate

Systemtic Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 4-azanyl-3-nitro-benzoate Openeye Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 4-amino-3-nitro-benzoate CAS Name: 4-amino-3-nitrobenzoic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester Formula: C20H21N3O6 MolecularWeight: 399.39724

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-]

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O6/c1-12(2)9-19(25)22-15-6-3-13(4-7-15)18(24)11-29-20(26)14-5-8-16(21)17(10-14)23(27)28/h3-8,10,12H,9,11,21H2,1-2H3,(H,22,25)