methyl 4-[bis(2-chloroethyl)amino]-2,3-dinitro-benzoate

Systemtic Name: methyl 4-[bis(2-chloroethyl)amino]-2,3-dinitro-benzoate Openeye Name: methyl 4-[bis(2-chloroethyl)amino]-2,3-dinitro-benzoate CAS Name: 4-[bis(2-chloroethyl)amino]-2,3-dinitrobenzoic acid methyl ester IUPAC Name: methyl 4-[bis(2-chloroethyl)amino]-2,3-dinitrobenzoate Traditional Name: 4-[bis(2-chloroethyl)amino]-2,3-dinitro-benzoic acid methyl ester Formula: C12H13Cl2N3O6 MolecularWeight: 366.15412

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C(=C(C=C1)N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=C(C(=C(C=C1)N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H13Cl2N3O6/c1-23-12(18)8-2-3-9(15(6-4-13)7-5-14)11(17(21)22)10(8)16(19)20/h2-3H,4-7H2,1H3