(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C21H21N5O5 MolecularWeight: 423.42194

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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=C4N=N3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCN3C(=O)C4=CC=CC=C4N=N3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O5/c27-20-16-7-3-4-8-17(16)22-23-25(20)14-31-21(28)15-9-10-18(19(13-15)26(29)30)24-11-5-1-2-6-12-24/h3-4,7-10,13H,1-2,5-6,11-12,14H2