1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C14H13NO5 — CID 71601073

IUPAC1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H13NO5/c1-7-5-10(13(17)18)8(2)15(7)9-3-4-12(16)11(6-9)14(19)20/h3-6,16H,1-2H3,(H,17,18)(H,19,20)
InChIKeyXMHLCCMYHAZFEK-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.20
Rot. Bonds3

About 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 71601073) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID71601073
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H13NO5/c1-7-5-10(13(17)18)8(2)15(7)9-3-4-12(16)11(6-9)14(19)20/h3-6,16H,1-2H3,(H,17,18)(H,19,20)
InChIKeyXMHLCCMYHAZFEK-UHFFFAOYSA-N
XLogP2.20
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 213329
2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid
CID 767146
2-Hydroxy-5-(1H-pyrrol-1-yl)benzoic acid
CID 853752
5-(2,5-Dimethyl-pyrrol-1-yl)-2-hydroxy-benzoic acid
CID 776870
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 801678
2-(2,5-Dimethylpyrrol-1-yl)benzoic acid
CID 292956
4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzoic acid
CID 668744
1-[4-Acetyl-1-(4-hydroxy-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone
CID 806572
1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 934175
3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid
CID 776830
methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzenecarboxylate
CID 1491288
1-(3-Carboxy-4-hydroxyphenyl) 2-phenyl-4,5,6,7-tetrahydroindole
CID 9967439

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 71601073) is 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is XMHLCCMYHAZFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-7-5-10(13(17)18)8(2)15(7)9-3-4-12(16)11(6-9)14(19)20/h3-6,16H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxy-4-hydroxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 71601073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).