4-(1-nitroethyl)-3-(3-phenylpropanoylamino)benzoic acid

Systemtic Name: 4-(1-nitroethyl)-3-(3-phenylpropanoylamino)benzoic acid Openeye Name: 4-(1-nitroethyl)-3-(3-phenylpropanoylamino)benzoic acid CAS Name: 4-(1-nitroethyl)-3-[(1-oxo-3-phenylpropyl)amino]benzoic acid IUPAC Name: 4-(1-nitroethyl)-3-(3-phenylpropanoylamino)benzoic acid Traditional Name: 3-(hydrocinnamoylamino)-4-(1-nitroethyl)benzoic acid Formula: C18H18N2O5 MolecularWeight: 342.34592

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=C(C=C(C=C1)C(=O)O)NC(=O)CCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C1=C(C=C(C=C1)C(=O)O)NC(=O)CCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O5/c1-12(20(24)25)15-9-8-14(18(22)23)11-16(15)19-17(21)10-7-13-5-3-2-4-6-13/h2-6,8-9,11-12H,7,10H2,1H3,(H,19,21)(H,22,23)