4-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]-3-nitro-benzoic acid

Systemtic Name: 4-[(6-methyl-4-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]-3-nitro-benzoic acid Openeye Name: 4-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitro-benzoic acid CAS Name: 4-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-3-nitrobenzoic acid IUPAC Name: 4-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzoic acid Traditional Name: 4-[(4-keto-6-methyl-1H-pyrimidin-2-yl)thio]-3-nitro-benzoic acid Formula: C12H9N3O5S MolecularWeight: 307.28196

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)N=C(N1)SC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=O)N=C(N1)SC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C12H9N3O5S/c1-6-4-10(16)14-12(13-6)21-9-3-2-7(11(17)18)5-8(9)15(19)20/h2-5H,1H3,(H,17,18)(H,13,14,16)