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

C13H13NO3 — CID 668744

IUPAC4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESCc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-11(13(16)17)12(15)7-10/h3-7,15H,1-2H3,(H,16,17)
InChIKeyWAYCNXGAKFXIKA-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.50
Rot. Bonds2

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

4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid (PubChem CID 668744) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid
PubChem CID668744
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESCc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-11(13(16)17)12(15)7-10/h3-7,15H,1-2H3,(H,16,17)
InChIKeyWAYCNXGAKFXIKA-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 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid (CID 668744) is 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid is Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is WAYCNXGAKFXIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-11(13(16)17)12(15)7-10/h3-7,15H,1-2H3,(H,16,17).
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid?
4-(2,5-dimethylpyrrol-1-yl)-2-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 4-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 668744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).