methyl 5-(1,4-diazepan-1-yl)-2-nitro-benzoate

Systemtic Name: methyl 5-(1,4-diazepan-1-yl)-2-nitro-benzoate Openeye Name: methyl 5-(1,4-diazepan-1-yl)-2-nitro-benzoate CAS Name: 5-(1,4-diazepan-1-yl)-2-nitrobenzoic acid methyl ester IUPAC Name: methyl 5-(1,4-diazepan-1-yl)-2-nitrobenzoate Traditional Name: 5-(1,4-diazepan-1-yl)-2-nitro-benzoic acid methyl ester Formula: C13H17N3O4 MolecularWeight: 279.29178

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)N2CCCNCC2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)N2CCCNCC2)[N+](=O)[O-]

InChI

InChI=1S/C13H17N3O4/c1-20-13(17)11-9-10(3-4-12(11)16(18)19)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3