methyl 3-[[5-(aziridin-1-yl)-2,4-dinitro-phenyl]carbonylamino]propanoate

Systemtic Name: methyl 3-[[5-(aziridin-1-yl)-2,4-dinitro-phenyl]carbonylamino]propanoate Openeye Name: methyl 3-[[5-(aziridin-1-yl)-2,4-dinitro-benzoyl]amino]propanoate CAS Name: 3-[[[5-(1-aziridinyl)-2,4-dinitrophenyl]-oxomethyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-[[5-(aziridin-1-yl)-2,4-dinitrobenzoyl]amino]propanoate Traditional Name: 3-[(5-ethylenimino-2,4-dinitro-benzoyl)amino]propionic acid methyl ester Formula: C13H14N4O7 MolecularWeight: 338.27286

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCNC(=O)C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2CC2

Isomeric SMILES

COC(=O)CCNC(=O)C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2CC2

InChI

InChI=1S/C13H14N4O7/c1-24-12(18)2-3-14-13(19)8-6-10(15-4-5-15)11(17(22)23)7-9(8)16(20)21/h6-7H,2-5H2,1H3,(H,14,19)