2-[4-(azepan-1-yl)-3-nitro-phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Systemtic Name: 2-[4-(azepan-1-yl)-3-nitro-phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione Openeye Name: 2-[4-(azepan-1-yl)-3-nitro-phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione CAS Name: 2-[4-(1-azepanyl)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione IUPAC Name: 2-[4-(azepan-1-yl)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione Traditional Name: 2-[4-(azepan-1-yl)-3-nitro-phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-quinone Formula: C20H23N3O4 MolecularWeight: 369.41432

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)N3C(=O)C4CC=CCC4C3=O)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)N3C(=O)C4CC=CCC4C3=O)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O4/c24-19-15-7-3-4-8-16(15)20(25)22(19)14-9-10-17(18(13-14)23(26)27)21-11-5-1-2-6-12-21/h3-4,9-10,13,15-16H,1-2,5-8,11-12H2