2-(3-nitro-6-oxidanylidene-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid

Systemtic Name: 2-(3-nitro-6-oxidanylidene-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid Openeye Name: 2-(3-nitro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid CAS Name: 2-(3-nitro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid IUPAC Name: 2-(3-nitro-6-oxo-5H-benzo[b][1]benzothiepin-8-yl)propanoic acid Traditional Name: 2-(6-keto-3-nitro-5H-benzo[b][1]benzothiepin-8-yl)propionic acid Formula: C17H13NO5S MolecularWeight: 343.35382

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=C(C=C1)SC3=C(CC2=O)C=C(C=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC(C1=CC2=C(C=C1)SC3=C(CC2=O)C=C(C=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C17H13NO5S/c1-9(17(20)21)10-2-4-16-13(7-10)14(19)8-11-6-12(18(22)23)3-5-15(11)24-16/h2-7,9H,8H2,1H3,(H,20,21)