(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate

Systemtic Name: (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate Openeye Name: (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) ester IUPAC Name: (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) ester Formula: C13H15N3O4 MolecularWeight: 277.2759

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=NCC1)NOC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C1CCC(=NCC1)NOC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H15N3O4/c17-13(10-5-7-11(8-6-10)16(18)19)20-15-12-4-2-1-3-9-14-12/h5-8H,1-4,9H2,(H,14,15)