3-[3-nitro-4,5-di(propanoyloxy)phenyl]-2-oxidanylidene-1,4-benzoxazine-6-carboxylic acid

Systemtic Name: 3-[3-nitro-4,5-di(propanoyloxy)phenyl]-2-oxidanylidene-1,4-benzoxazine-6-carboxylic acid Openeye Name: 3-[3-nitro-4,5-di(propanoyloxy)phenyl]-2-oxo-1,4-benzoxazine-6-carboxylic acid CAS Name: 3-[3-nitro-4,5-bis(1-oxopropoxy)phenyl]-2-oxo-1,4-benzoxazine-6-carboxylic acid IUPAC Name: 3-[3-nitro-4,5-di(propanoyloxy)phenyl]-2-oxo-1,4-benzoxazine-6-carboxylic acid Traditional Name: 2-keto-3-(3-nitro-4,5-dipropionyloxy-phenyl)-1,4-benzoxazine-6-carboxylic acid Formula: C21H16N2O10 MolecularWeight: 456.35914

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1=CC(=CC(=C1OC(=O)CC)[N+](=O)[O-])C2=NC3=C(C=CC(=C3)C(=O)O)OC2=O

Isomeric SMILES

CCC(=O)OC1=CC(=CC(=C1OC(=O)CC)[N+](=O)[O-])C2=NC3=C(C=CC(=C3)C(=O)O)OC2=O

InChI

InChI=1S/C21H16N2O10/c1-3-16(24)31-15-9-11(8-13(23(29)30)19(15)33-17(25)4-2)18-21(28)32-14-6-5-10(20(26)27)7-12(14)22-18/h5-9H,3-4H2,1-2H3,(H,26,27)