methyl 3-[(4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-yl)-phenyl-amino]propanoate

Systemtic Name: methyl 3-[(4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-yl)-phenyl-amino]propanoate Openeye Name: methyl 3-(N-(4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-yl)anilino)propanoate CAS Name: 3-(N-[4-nitro-5-(1-pyrrolidinyl)-2,1,3-benzoxadiazol-7-yl]anilino)propanoic acid methyl ester IUPAC Name: methyl 3-(N-(4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-yl)anilino)propanoate Traditional Name: 3-(N-(7-nitro-6-pyrrolidino-benzofurazan-4-yl)anilino)propionic acid methyl ester Formula: C20H21N5O5 MolecularWeight: 411.41124

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCN(C1=CC=CC=C1)C2=CC(=C(C3=NON=C23)[N+](=O)[O-])N4CCCC4

Isomeric SMILES

COC(=O)CCN(C1=CC=CC=C1)C2=CC(=C(C3=NON=C23)[N+](=O)[O-])N4CCCC4

InChI

InChI=1S/C20H21N5O5/c1-29-17(26)9-12-24(14-7-3-2-4-8-14)15-13-16(23-10-5-6-11-23)20(25(27)28)19-18(15)21-30-22-19/h2-4,7-8,13H,5-6,9-12H2,1H3