3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid

C13H13NO3 — CID 776830

IUPAC3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)11-7-10(13(16)17)5-6-12(11)15/h3-7,15H,1-2H3,(H,16,17)
InChIKeyVGMWQYFVGDAXSK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.50
Rot. Bonds2

About 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid

3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid (PubChem CID 776830) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid
PubChem CID776830
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)11-7-10(13(16)17)5-6-12(11)15/h3-7,15H,1-2H3,(H,16,17)
InChIKeyVGMWQYFVGDAXSK-UHFFFAOYSA-N
XLogP2.50
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid (CID 776830) is 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid is Cc1ccc(C)n1-c1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid?
The InChIKey is VGMWQYFVGDAXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)11-7-10(13(16)17)5-6-12(11)15/h3-7,15H,1-2H3,(H,16,17).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid?
3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid is sourced from PubChem (CID 776830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).