[1,3-bis(oxidanylidene)isoindol-2-yl]methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [1,3-bis(oxidanylidene)isoindol-2-yl]methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (1,3-dioxoisoindolin-2-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (1,3-dioxo-2-isoindolyl)methyl ester IUPAC Name: (1,3-dioxoisoindol-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid phthalimidomethyl ester Formula: C22H21N3O6 MolecularWeight: 423.41864

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCN3C(=O)C4=CC=CC=C4C3=O)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCN3C(=O)C4=CC=CC=C4C3=O)[N+](=O)[O-]

InChI

InChI=1S/C22H21N3O6/c26-20-16-7-3-4-8-17(16)21(27)24(20)14-31-22(28)15-9-10-18(19(13-15)25(29)30)23-11-5-1-2-6-12-23/h3-4,7-10,13H,1-2,5-6,11-12,14H2