2-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitro-phenyl]amino]propanoic acid

Systemtic Name: 2-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitro-phenyl]amino]propanoic acid Openeye Name: 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitro-anilino]propanoic acid CAS Name: 2-[2-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]-4-nitroanilino]propanoic acid IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitroanilino]propanoic acid Traditional Name: 2-[4-nitro-2-(piperonylcarbamoyl)anilino]propionic acid Formula: C18H17N3O7 MolecularWeight: 387.34348

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C18H17N3O7/c1-10(18(23)24)20-14-4-3-12(21(25)26)7-13(14)17(22)19-8-11-2-5-15-16(6-11)28-9-27-15/h2-7,10,20H,8-9H2,1H3,(H,19,22)(H,23,24)