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

C13H13NO4 — CID 54691779

IUPAC4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(O)C(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C13H13NO4/c15-11-10(13(17)18)8-14(12(11)16)7-6-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H,17,18)
InChIKeyXJEOFVQGZJMRQD-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.97
Rot. Bonds4

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

4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid (PubChem CID 54691779) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid
PubChem CID54691779
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(O)C(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C13H13NO4/c15-11-10(13(17)18)8-14(12(11)16)7-6-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H,17,18)
InChIKeyXJEOFVQGZJMRQD-UHFFFAOYSA-N
XLogP0.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.97
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-phenylethyl)-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid (CID 54691779) is 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid is O=C(O)C1=C(O)C(=O)N(CCc2ccccc2)C1.
What is the InChIKey of 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid?
The InChIKey is XJEOFVQGZJMRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-11-10(13(17)18)8-14(12(11)16)7-6-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H,17,18).
What are the key properties of 4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid?
4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.97, 4 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-phenylethyl)-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).