ethanedioic acid; 1-[3-(3-methyl-4-nitro-phenoxy)propyl]azepane

Systemtic Name: ethanedioic acid; 1-[3-(3-methyl-4-nitro-phenoxy)propyl]azepane Openeye Name: 1-[3-(3-methyl-4-nitro-phenoxy)propyl]azepane; oxalic acid CAS Name: 1-[3-(3-methyl-4-nitrophenoxy)propyl]azepane; oxalic acid IUPAC Name: 1-[3-(3-methyl-4-nitrophenoxy)propyl]azepane; oxalic acid Traditional Name: 1-[3-(3-methyl-4-nitro-phenoxy)propyl]azepane; oxalic acid Formula: C18H26N2O7 MolecularWeight: 382.40824

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OCCCN2CCCCCC2)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CC1=C(C=CC(=C1)OCCCN2CCCCCC2)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C16H24N2O3.C2H2O4/c1-14-13-15(7-8-16(14)18(19)20)21-12-6-11-17-9-4-2-3-5-10-17;3-1(4)2(5)6/h7-8,13H,2-6,9-12H2,1H3;(H,3,4)(H,5,6)