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

Systemtic Name: 2-[3-nitro-4-[(2-oxidanylideneazepan-3-yl)amino]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione Openeye Name: 2-[3-nitro-4-[(2-oxoazepan-3-yl)amino]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione CAS Name: 2-[3-nitro-4-[(2-oxo-3-azepanyl)amino]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione IUPAC Name: 2-[3-nitro-4-[(2-oxoazepan-3-yl)amino]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione Traditional Name: 2-[4-[(2-ketoazepan-3-yl)amino]-3-nitro-phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-quinone Formula: C20H22N4O5 MolecularWeight: 398.41248

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Descriptors Computed from Structure

Canonical SMILES:

C1CCNC(=O)C(C1)NC2=C(C=C(C=C2)N3C(=O)C4CC=CCC4C3=O)[N+](=O)[O-]

Isomeric SMILES

C1CCNC(=O)C(C1)NC2=C(C=C(C=C2)N3C(=O)C4CC=CCC4C3=O)[N+](=O)[O-]

InChI

InChI=1S/C20H22N4O5/c25-18-16(7-3-4-10-21-18)22-15-9-8-12(11-17(15)24(28)29)23-19(26)13-5-1-2-6-14(13)20(23)27/h1-2,8-9,11,13-14,16,22H,3-7,10H2,(H,21,25)