3-nitro-4-[1-oxidanylidene-1-(propylamino)propan-2-yl]oxy-benzoic acid

Systemtic Name: 3-nitro-4-[1-oxidanylidene-1-(propylamino)propan-2-yl]oxy-benzoic acid Openeye Name: 4-[1-methyl-2-oxo-2-(propylamino)ethoxy]-3-nitro-benzoic acid CAS Name: 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid IUPAC Name: 3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid Traditional Name: 4-[2-keto-1-methyl-2-(propylamino)ethoxy]-3-nitro-benzoic acid Formula: C13H16N2O6 MolecularWeight: 296.27594

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)C(C)OC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CCCNC(=O)C(C)OC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C13H16N2O6/c1-3-6-14-12(16)8(2)21-11-5-4-9(13(17)18)7-10(11)15(19)20/h4-5,7-8H,3,6H2,1-2H3,(H,14,16)(H,17,18)