(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (5-methyl-1,3,4-oxadiazol-2-yl)methyl ester IUPAC Name: (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (5-methyl-1,3,4-oxadiazol-2-yl)methyl ester Formula: C17H20N4O5 MolecularWeight: 360.3645

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(O1)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=NN=C(O1)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C17H20N4O5/c1-12-18-19-16(26-12)11-25-17(22)13-6-7-14(15(10-13)21(23)24)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9,11H2,1H3