methyl 2-[(E)-3-(7-azanyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]-5-nitro-benzoate

Systemtic Name: methyl 2-[(E)-3-(7-azanyl-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]-5-nitro-benzoate Openeye Name: methyl 2-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]-5-nitro-benzoate CAS Name: 2-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]-5-nitrobenzoate Traditional Name: 2-[(E)-3-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]-5-nitro-benzoic acid methyl ester Formula: C17H21N3O4 MolecularWeight: 331.36634

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])C=CCC2CCCCC(=N2)N

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])/C=C/CC2CCCCC(=N2)N

InChI

InChI=1S/C17H21N3O4/c1-24-17(21)15-11-14(20(22)23)10-9-12(15)5-4-7-13-6-2-3-8-16(18)19-13/h4-5,9-11,13H,2-3,6-8H2,1H3,(H2,18,19)/b5-4+