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

C13H11NO3 — CID 165011306

IUPAC5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid
SMILESC=C(O)C1=C(C(=O)O)CC(c2ccccc2)=N1
InChIInChI=1S/C13H11NO3/c1-8(15)12-10(13(16)17)7-11(14-12)9-5-3-2-4-6-9/h2-6,15H,1,7H2,(H,16,17)
InChIKeyRGQZPDQOGSTXIE-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.29
Rot. Bonds3

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

5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid (PubChem CID 165011306) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid
PubChem CID165011306
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid
SMILESC=C(O)C1=C(C(=O)O)CC(c2ccccc2)=N1
InChIInChI=1S/C13H11NO3/c1-8(15)12-10(13(16)17)7-11(14-12)9-5-3-2-4-6-9/h2-6,15H,1,7H2,(H,16,17)
InChIKeyRGQZPDQOGSTXIE-UHFFFAOYSA-N
XLogP2.29
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.29
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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Related Compounds

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5-hydroxy-2-(2-methylphenyl)-4-oxo-3H-pyridine-6-carboxylic acid
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2,4,5-triphenyl-3H-pyrrole
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2-phenyl-3H-pyrrolo[2,3-b]pyridine
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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid (CID 165011306) is 5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid is C=C(O)C1=C(C(=O)O)CC(c2ccccc2)=N1.
What is the InChIKey of 5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid?
The InChIKey is RGQZPDQOGSTXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-8(15)12-10(13(16)17)7-11(14-12)9-5-3-2-4-6-9/h2-6,15H,1,7H2,(H,16,17).
What are the key properties of 5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid?
5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyethenyl)-2-phenyl-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 165011306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).