4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid

C7H6F3NO4 — CID 54691714

IUPAC4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(O)C(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C7H6F3NO4/c8-7(9,10)2-11-1-3(6(14)15)4(12)5(11)13/h12H,1-2H2,(H,14,15)
InChIKeyLVXYJNCHFQFNHG-UHFFFAOYSA-N
MW225.12 g/mol
LogP0.29
Rot. Bonds2

About 4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid

4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid (PubChem CID 54691714) has the molecular formula C7H6F3NO4 and a molecular weight of 225.12 g/mol. Its IUPAC name is 4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid
PubChem CID54691714
Molecular FormulaC7H6F3NO4
Molecular Weight225.12 g/mol
Exact Mass225.02
IUPAC Name4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(O)C(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C7H6F3NO4/c8-7(9,10)2-11-1-3(6(14)15)4(12)5(11)13/h12H,1-2H2,(H,14,15)
InChIKeyLVXYJNCHFQFNHG-UHFFFAOYSA-N
XLogP0.29
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.12
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid (CID 54691714) is 4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid is O=C(O)C1=C(O)C(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid?
The InChIKey is LVXYJNCHFQFNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO4/c8-7(9,10)2-11-1-3(6(14)15)4(12)5(11)13/h12H,1-2H2,(H,14,15).
What are the key properties of 4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid?
4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid has a molecular weight of 225.12 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).