3-[[5-[bis(2-bromoethyl)amino]-2,4-dinitro-phenyl]carbonylamino]propanoic acid

Systemtic Name: 3-[[5-[bis(2-bromoethyl)amino]-2,4-dinitro-phenyl]carbonylamino]propanoic acid Openeye Name: 3-[[5-[bis(2-bromoethyl)amino]-2,4-dinitro-benzoyl]amino]propanoic acid CAS Name: 3-[[[5-[bis(2-bromoethyl)amino]-2,4-dinitrophenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 3-[[5-[bis(2-bromoethyl)amino]-2,4-dinitrobenzoyl]amino]propanoic acid Traditional Name: 3-[[5-[bis(2-bromoethyl)amino]-2,4-dinitro-benzoyl]amino]propionic acid Formula: C14H16Br2N4O7 MolecularWeight: 512.10744

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C(=CC(=C1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCC(=O)O

Isomeric SMILES

C1=C(C(=CC(=C1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCC(=O)O

InChI

InChI=1S/C14H16Br2N4O7/c15-2-5-18(6-3-16)11-7-9(14(23)17-4-1-13(21)22)10(19(24)25)8-12(11)20(26)27/h7-8H,1-6H2,(H,17,23)(H,21,22)