(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C22H23N3O8 MolecularWeight: 457.43332

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O8/c26-22(32-13-17-10-18(24(27)28)9-16-12-31-14-33-21(16)17)15-5-6-19(20(11-15)25(29)30)23-7-3-1-2-4-8-23/h5-6,9-11H,1-4,7-8,12-14H2