(2S)-2-[(2S)-2-methyl-7-nitro-3-oxidanylidene-1,4-benzoxazin-4-yl]butanoic acid

Systemtic Name: (2S)-2-[(2S)-2-methyl-7-nitro-3-oxidanylidene-1,4-benzoxazin-4-yl]butanoic acid Openeye Name: (2S)-2-[(2S)-2-methyl-7-nitro-3-oxo-1,4-benzoxazin-4-yl]butanoic acid CAS Name: (2S)-2-[(2S)-2-methyl-7-nitro-3-oxo-1,4-benzoxazin-4-yl]butanoic acid IUPAC Name: (2S)-2-[(2S)-2-methyl-7-nitro-3-oxo-1,4-benzoxazin-4-yl]butanoic acid Traditional Name: (2S)-2-[(2S)-3-keto-2-methyl-7-nitro-1,4-benzoxazin-4-yl]butyric acid Formula: C13H14N2O6 MolecularWeight: 294.26006

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)N1C2=C(C=C(C=C2)[N+](=O)[O-])OC(C1=O)C

Isomeric SMILES

CC[C@@H](C(=O)O)N1C2=C(C=C(C=C2)[N+](=O)[O-])O[C@H](C1=O)C

InChI

InChI=1S/C13H14N2O6/c1-3-9(13(17)18)14-10-5-4-8(15(19)20)6-11(10)21-7(2)12(14)16/h4-7,9H,3H2,1-2H3,(H,17,18)/t7-,9-/m0/s1