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

C14H9Br2FN2O5 — CID 169407846

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

2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407846) has the molecular formula C14H9Br2FN2O5 and a molecular weight of 464.04 g/mol. Its IUPAC name is 2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169407846
• Molecular Formula: C14H9Br2FN2O5
• Molecular Weight: 464.04 g/mol
• Exact Mass: 461.89
• IUPAC Name: 2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(Br)c(F)c2CBr)c1C(=O)O
• InChI: InChI=1S/C14H9Br2FN2O5/c15-3-5-4(1-2-6(16)10(5)17)7-8(13(21)22)11(18)19-12(20)9(7)14(23)24/h1-2H,3H2,(H,21,22)(H,23,24)(H3,18,19,20)
• InChIKey: MYDFGKMSVPXIAE-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 133.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.04
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407846) is 2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(Br)c(F)c2CBr)c1C(=O)O.

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

The InChIKey is MYDFGKMSVPXIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FN2O5/c15-3-5-4(1-2-6(16)10(5)17)7-8(13(21)22)11(18)19-12(20)9(7)14(23)24/h1-2H,3H2,(H,21,22)(H,23,24)(H3,18,19,20).

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

2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 464.04 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).