2-[6-(3-bromanyl-5-cyano-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]oxypropanoic acid

Systemtic Name: 2-[6-(3-bromanyl-5-cyano-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]oxypropanoic acid Openeye Name: 2-[6-(3-bromo-5-cyano-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]oxypropanoic acid CAS Name: 2-[[6-(3-bromo-5-cyanophenoxy)-2-methylsulfonyl-5-nitro-4-pyrimidinyl]oxy]propanoic acid IUPAC Name: 2-[6-(3-bromo-5-cyanophenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxypropanoic acid Traditional Name: 2-[6-(3-bromo-5-cyano-phenoxy)-2-mesyl-5-nitro-pyrimidin-4-yl]oxypropionic acid Formula: C15H11BrN4O8S MolecularWeight: 487.23884

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)OC1=NC(=NC(=C1[N+](=O)[O-])OC2=CC(=CC(=C2)C#N)Br)S(=O)(=O)C

Isomeric SMILES

CC(C(=O)O)OC1=NC(=NC(=C1[N+](=O)[O-])OC2=CC(=CC(=C2)C#N)Br)S(=O)(=O)C

InChI

InChI=1S/C15H11BrN4O8S/c1-7(14(21)22)27-12-11(20(23)24)13(19-15(18-12)29(2,25)26)28-10-4-8(6-17)3-9(16)5-10/h3-5,7H,1-2H3,(H,21,22)