2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid

C13H10FNO3 — CID 165023312

IUPAC2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid
SMILESC=C(O)C1=C(C(=O)O)CC(c2cccc(F)c2)=N1
InChIInChI=1S/C13H10FNO3/c1-7(16)12-10(13(17)18)6-11(15-12)8-3-2-4-9(14)5-8/h2-5,16H,1,6H2,(H,17,18)
InChIKeyCHNJPXGKEKCKSS-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.43
Rot. Bonds3

About 2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid

2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid (PubChem CID 165023312) has the molecular formula C13H10FNO3 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid
PubChem CID165023312
Molecular FormulaC13H10FNO3
Molecular Weight247.22 g/mol
Exact Mass247.06
IUPAC Name2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid
SMILESC=C(O)C1=C(C(=O)O)CC(c2cccc(F)c2)=N1
InChIInChI=1S/C13H10FNO3/c1-7(16)12-10(13(17)18)6-11(15-12)8-3-2-4-9(14)5-8/h2-5,16H,1,6H2,(H,17,18)
InChIKeyCHNJPXGKEKCKSS-UHFFFAOYSA-N
XLogP2.43
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid (CID 165023312) is 2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid is C=C(O)C1=C(C(=O)O)CC(c2cccc(F)c2)=N1.
What is the InChIKey of 2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid?
The InChIKey is CHNJPXGKEKCKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3/c1-7(16)12-10(13(17)18)6-11(15-12)8-3-2-4-9(14)5-8/h2-5,16H,1,6H2,(H,17,18).
What are the key properties of 2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid?
2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid has a molecular weight of 247.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-(1-hydroxyethenyl)-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 165023312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).