2-[2-bromoethyl-[2,4-dinitro-5-(oxidanylcarbamoyl)phenyl]amino]ethyl methanesulfonate

Systemtic Name: 2-[2-bromoethyl-[2,4-dinitro-5-(oxidanylcarbamoyl)phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-5-(hydroxycarbamoyl)-2,4-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-5-[(hydroxyamino)-oxomethyl]-2,4-dinitroanilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-5-(hydroxycarbamoyl)-2,4-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-5-(hydroxycarbamoyl)-2,4-dinitro-anilino]ethyl ester Formula: C12H15BrN4O9S MolecularWeight: 471.2379

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C(=C1)C(=O)NO)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C(=C1)C(=O)NO)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H15BrN4O9S/c1-27(24,25)26-5-4-15(3-2-13)10-6-8(12(18)14-19)9(16(20)21)7-11(10)17(22)23/h6-7,19H,2-5H2,1H3,(H,14,18)