1-(3,6-dimethyl-2-nitro-phenyl)butane-1,3-dione

Systemtic Name: 1-(3,6-dimethyl-2-nitro-phenyl)butane-1,3-dione Openeye Name: 1-(3,6-dimethyl-2-nitro-phenyl)butane-1,3-dione CAS Name: 1-(3,6-dimethyl-2-nitrophenyl)butane-1,3-dione IUPAC Name: 1-(3,6-dimethyl-2-nitrophenyl)butane-1,3-dione Traditional Name: 1-(3,6-dimethyl-2-nitro-phenyl)butane-1,3-dione Formula: C12H13NO4 MolecularWeight: 235.23592

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H13NO4/c1-7-4-5-8(2)12(13(16)17)11(7)10(15)6-9(3)14/h4-5H,6H2,1-3H3