(E)-but-2-enedioic acid; 3-(5-chloranyl-2-nitro-phenoxy)-N-methyl-heptan-1-amine

Systemtic Name: (E)-but-2-enedioic acid; 3-(5-chloranyl-2-nitro-phenoxy)-N-methyl-heptan-1-amine Openeye Name: 3-(5-chloro-2-nitro-phenoxy)-N-methyl-heptan-1-amine; fumaric acid CAS Name: (E)-2-butenedioic acid; 3-(5-chloro-2-nitrophenoxy)-N-methyl-1-heptanamine IUPAC Name: (E)-but-2-enedioic acid; 3-(5-chloro-2-nitrophenoxy)-N-methylheptan-1-amine Traditional Name: 3-(5-chloro-2-nitro-phenoxy)heptyl-methyl-amine; fumaric acid Formula: C18H25ClN2O7 MolecularWeight: 416.8533

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CCNC)OC1=C(C=CC(=C1)Cl)[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCC(CCNC)OC1=C(C=CC(=C1)Cl)[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C14H21ClN2O3.C4H4O4/c1-3-4-5-12(8-9-16-2)20-14-10-11(15)6-7-13(14)17(18)19;5-3(6)1-2-4(7)8/h6-7,10,12,16H,3-5,8-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+