2-[(3-aminocarbonyl-2,4-dinitro-phenyl)-(2-bromoethyl)amino]ethyl methanesulfonate

Systemtic Name: 2-[(3-aminocarbonyl-2,4-dinitro-phenyl)-(2-bromoethyl)amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-3-carbamoyl-2,4-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-3-carbamoyl-2,4-dinitroanilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-3-carbamoyl-2,4-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-3-carbamoyl-2,4-dinitro-anilino]ethyl ester Formula: C12H15BrN4O8S MolecularWeight: 455.2385

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCN(CCBr)C1=C(C(=C(C=C1)[N+](=O)[O-])C(=O)N)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCBr)C1=C(C(=C(C=C1)[N+](=O)[O-])C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C12H15BrN4O8S/c1-26(23,24)25-7-6-15(5-4-13)9-3-2-8(16(19)20)10(12(14)18)11(9)17(21)22/h2-3H,4-7H2,1H3,(H2,14,18)