methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitro-benzoate

Systemtic Name: methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitro-benzoate Openeye Name: methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitro-benzoate CAS Name: 2-[(3S)-3-methyl-1-piperazinyl]-3,5-dinitrobenzoic acid methyl ester IUPAC Name: methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate Traditional Name: 2-[(3S)-3-methylpiperazino]-3,5-dinitro-benzoic acid methyl ester Formula: C13H16N4O6 MolecularWeight: 324.28934

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1)C2=C(C=C(C=C2C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CN(CCN1)C2=C(C=C(C=C2C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H16N4O6/c1-8-7-15(4-3-14-8)12-10(13(18)23-2)5-9(16(19)20)6-11(12)17(21)22/h5-6,8,14H,3-4,7H2,1-2H3/t8-/m0/s1