2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-5-nitro-benzoate

Systemtic Name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-5-nitro-benzoate Openeye Name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-5-nitro-benzoate CAS Name: 2-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-5-nitrobenzoate IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-5-nitrobenzoate Traditional Name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-5-nitro-benzoate Formula: C13H17N3O5 MolecularWeight: 295.29118

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCO)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CCO)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)[O-]

InChI

InChI=1S/C13H17N3O5/c17-8-7-14-3-5-15(6-4-14)12-2-1-10(16(20)21)9-11(12)13(18)19/h1-2,9,17H,3-8H2,(H,18,19)