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

C14H8F3N3O7 — CID 169407835

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

2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407835) has the molecular formula C14H8F3N3O7 and a molecular weight of 387.23 g/mol. Its IUPAC name is 2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169407835
• Molecular Formula: C14H8F3N3O7
• Molecular Weight: 387.23 g/mol
• Exact Mass: 387.03
• IUPAC Name: 2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: Nc1[nH]c(=O)c(C(=O)O)c(-c2cccc(C(F)(F)F)c2[N+](=O)[O-])c1C(=O)O
• InChI: InChI=1S/C14H8F3N3O7/c15-14(16,17)5-3-1-2-4(9(5)20(26)27)6-7(12(22)23)10(18)19-11(21)8(6)13(24)25/h1-3H,(H,22,23)(H,24,25)(H3,18,19,21)
• InChIKey: TWPUWDZPEZBLMH-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 176.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.23
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407835) is 2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cccc(C(F)(F)F)c2[N+](=O)[O-])c1C(=O)O.

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

The InChIKey is TWPUWDZPEZBLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O7/c15-14(16,17)5-3-1-2-4(9(5)20(26)27)6-7(12(22)23)10(18)19-11(21)8(6)13(24)25/h1-3H,(H,22,23)(H,24,25)(H3,18,19,21).

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

2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 387.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).