3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one

C13H12FNO4 — CID 654085

IUPAC3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CO)C1c1ccccc1F
InChIInChI=1S/C13H12FNO4/c1-7(17)10-11(8-4-2-3-5-9(8)14)15(6-16)13(19)12(10)18/h2-5,11,16,18H,6H2,1H3
InChIKeyBVWSRRSKGKWSCW-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.06
Rot. Bonds3

About 3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one

3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one (PubChem CID 654085) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is 3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one
PubChem CID654085
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CO)C1c1ccccc1F
InChIInChI=1S/C13H12FNO4/c1-7(17)10-11(8-4-2-3-5-9(8)14)15(6-16)13(19)12(10)18/h2-5,11,16,18H,6H2,1H3
InChIKeyBVWSRRSKGKWSCW-UHFFFAOYSA-N
XLogP1.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one (CID 654085) is 3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CO)C1c1ccccc1F.
What is the InChIKey of 3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one?
The InChIKey is BVWSRRSKGKWSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-7(17)10-11(8-4-2-3-5-9(8)14)15(6-16)13(19)12(10)18/h2-5,11,16,18H,6H2,1H3.
What are the key properties of 3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one?
3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one has a molecular weight of 265.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(hydroxymethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 654085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).