[1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 4-methyl-3-nitro-benzoate

Systemtic Name: [1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] 4-methyl-3-nitro-benzoate Openeye Name: [2-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [2-(1,3-benzodioxol-5-ylamino)-2-keto-1-methyl-ethyl] ester Formula: C18H16N2O7 MolecularWeight: 372.32884

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC(C)C(=O)NC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC(C)C(=O)NC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]

InChI

InChI=1S/C18H16N2O7/c1-10-3-4-12(7-14(10)20(23)24)18(22)27-11(2)17(21)19-13-5-6-15-16(8-13)26-9-25-15/h3-8,11H,9H2,1-2H3,(H,19,21)