(E)-but-2-enedioic acid; 6-nitro-2,3,4,5-tetrahydro-1H-3-benzazepine

Systemtic Name: (E)-but-2-enedioic acid; 6-nitro-2,3,4,5-tetrahydro-1H-3-benzazepine Openeye Name: fumaric acid; 6-nitro-2,3,4,5-tetrahydro-1H-3-benzazepine CAS Name: (E)-2-butenedioic acid; 6-nitro-2,3,4,5-tetrahydro-1H-3-benzazepine IUPAC Name: (E)-but-2-enedioic acid; 6-nitro-2,3,4,5-tetrahydro-1H-3-benzazepine Traditional Name: fumaric acid; 6-nitro-2,3,4,5-tetrahydro-1H-3-benzazepine Formula: C14H16N2O6 MolecularWeight: 308.28664

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCC2=C1C=CC=C2[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CNCCC2=C1C=CC=C2[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C10H12N2O2.C4H4O4/c13-12(14)10-3-1-2-8-4-6-11-7-5-9(8)10;5-3(6)1-2-4(7)8/h1-3,11H,4-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+