3-[(7-nitro-3-oxidanylidene-4H-1,4-benzoxazin-6-yl)sulfanyl]propanoic acid

Systemtic Name: 3-[(7-nitro-3-oxidanylidene-4H-1,4-benzoxazin-6-yl)sulfanyl]propanoic acid Openeye Name: 3-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]propanoic acid CAS Name: 3-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)thio]propanoic acid IUPAC Name: 3-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]propanoic acid Traditional Name: 3-[(3-keto-7-nitro-4H-1,4-benzoxazin-6-yl)thio]propionic acid Formula: C11H10N2O6S MolecularWeight: 298.2719

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)NC2=CC(=C(C=C2O1)[N+](=O)[O-])SCCC(=O)O

Isomeric SMILES

C1C(=O)NC2=CC(=C(C=C2O1)[N+](=O)[O-])SCCC(=O)O

InChI

InChI=1S/C11H10N2O6S/c14-10-5-19-8-4-7(13(17)18)9(3-6(8)12-10)20-2-1-11(15)16/h3-4H,1-2,5H2,(H,12,14)(H,15,16)