3-methylbutanoic acid; 7-nitro-3-oxa-5-azabicyclo[4.2.2]deca-1(8),6,9-trien-4-one

Systemtic Name: 3-methylbutanoic acid; 7-nitro-3-oxa-5-azabicyclo[4.2.2]deca-1(8),6,9-trien-4-one Openeye Name: 3-methylbutanoic acid; 7-nitro-3-oxa-5-azabicyclo[4.2.2]deca-1(8),6,9-trien-4-one CAS Name: 3-methylbutanoic acid; 7-nitro-3-oxa-5-azabicyclo[4.2.2]deca-1(8),6,9-trien-4-one IUPAC Name: 3-methylbutanoic acid; 7-nitro-3-oxa-5-azabicyclo[4.2.2]deca-1(8),6,9-trien-4-one Traditional Name: 3-methylbutyric acid; 7-nitro-3-oxa-5-azabicyclo[4.2.2]deca-1(8),6,9-trien-4-one Formula: C13H16N2O6 MolecularWeight: 296.27594

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)O.C1C2=CC(=C(C=C2)NC(=O)O1)[N+](=O)[O-]

Isomeric SMILES

CC(C)CC(=O)O.C1C2=CC(=C(C=C2)NC(=O)O1)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O4.C5H10O2/c11-8-9-6-2-1-5(4-14-8)3-7(6)10(12)13;1-4(2)3-5(6)7/h1-3H,4H2,(H,9,11);4H,3H2,1-2H3,(H,6,7)