methyl 3-nitro-4-(2-oxidanylidenebutyl)benzoate

Systemtic Name: methyl 3-nitro-4-(2-oxidanylidenebutyl)benzoate Openeye Name: methyl 3-nitro-4-(2-oxobutyl)benzoate CAS Name: 3-nitro-4-(2-oxobutyl)benzoic acid methyl ester IUPAC Name: methyl 3-nitro-4-(2-oxobutyl)benzoate Traditional Name: 4-(2-ketobutyl)-3-nitro-benzoic acid methyl ester Formula: C12H13NO5 MolecularWeight: 251.23532

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)CC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCC(=O)CC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C12H13NO5/c1-3-10(14)6-8-4-5-9(12(15)18-2)7-11(8)13(16)17/h4-5,7H,3,6H2,1-2H3