2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C15H10BrN3O6 — CID 169405776

About 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405776) has the molecular formula C15H10BrN3O6 and a molecular weight of 408.16 g/mol. Its IUPAC name is 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169405776
• Molecular Formula: C15H10BrN3O6
• Molecular Weight: 408.16 g/mol
• Exact Mass: 406.98
• IUPAC Name: 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: N#CCOc1ccc(Br)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
• InChI: InChI=1S/C15H10BrN3O6/c16-6-1-2-8(25-4-3-17)7(5-6)9-10(14(21)22)12(18)19-13(20)11(9)15(23)24/h1-2,5H,4H2,(H,21,22)(H,23,24)(H3,18,19,20)
• InChIKey: WPLQNBSCJZEKQU-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 166.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.16
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The IUPAC name of 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405776) is 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The canonical SMILES for 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is N#CCOc1ccc(Br)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O.

What is the InChIKey of 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The InChIKey is WPLQNBSCJZEKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O6/c16-6-1-2-8(25-4-3-17)7(5-6)9-10(14(21)22)12(18)19-13(20)11(9)15(23)24/h1-2,5H,4H2,(H,21,22)(H,23,24)(H3,18,19,20).

What are the key properties of 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 408.16 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).