(1S,5R,6S)-2-azanyl-6-(4-chloranyl-3-nitro-phenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

Systemtic Name: (1S,5R,6S)-2-azanyl-6-(4-chloranyl-3-nitro-phenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile Openeye Name: (1S,5R,6S)-2-amino-6-(4-chloro-3-nitro-phenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile CAS Name: (1S,5R,6S)-2-amino-6-(4-chloro-3-nitrophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile IUPAC Name: (1S,5R,6S)-2-amino-6-(4-chloro-3-nitrophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile Traditional Name: (1S,5R,6S)-2-amino-6-(4-chloro-3-nitro-phenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile Formula: C17H17ClN5O4+ MolecularWeight: 390.80098

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1(C2(C(C2(C(=[NH+]1)N)C#N)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C#N)OCC

Isomeric SMILES

CCOC1([C@@]2([C@H]([C@@]2(C(=[NH+]1)N)C#N)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C#N)OCC

InChI

InChI=1S/C17H16ClN5O4/c1-3-26-17(27-4-2)16(9-20)13(15(16,8-19)14(21)22-17)10-5-6-11(18)12(7-10)23(24)25/h5-7,13H,3-4H2,1-2H3,(H2,21,22)/p+1/t13-,15+,16+/m0/s1