6-but-1-ynyl-1-methyl-3,5-dinitro-cyclohexa-2,4-diene-1-carboxylic acid

Systemtic Name: 6-but-1-ynyl-1-methyl-3,5-dinitro-cyclohexa-2,4-diene-1-carboxylic acid Openeye Name: 6-but-1-ynyl-1-methyl-3,5-dinitro-cyclohexa-2,4-diene-1-carboxylic acid CAS Name: 6-but-1-ynyl-1-methyl-3,5-dinitro-1-cyclohexa-2,4-dienecarboxylic acid IUPAC Name: 6-but-1-ynyl-1-methyl-3,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid Traditional Name: 6-but-1-ynyl-1-methyl-3,5-dinitro-cyclohexa-2,4-diene-1-carboxylic acid Formula: C12H12N2O6 MolecularWeight: 280.23348

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Descriptors Computed from Structure

Canonical SMILES:

CCC#CC1C(=CC(=CC1(C)C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC#CC1C(=CC(=CC1(C)C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H12N2O6/c1-3-4-5-9-10(14(19)20)6-8(13(17)18)7-12(9,2)11(15)16/h6-7,9H,3H2,1-2H3,(H,15,16)