1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C15H17NO2 — CID 28541722

IUPAC1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cccc(C)c1-n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C15H17NO2/c1-9-6-5-7-10(2)14(9)16-11(3)8-13(12(16)4)15(17)18/h5-8H,1-4H3,(H,17,18)
InChIKeyUWQLTYSOOZNZQM-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.41
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 28541722) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID28541722
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cccc(C)c1-n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C15H17NO2/c1-9-6-5-7-10(2)14(9)16-11(3)8-13(12(16)4)15(17)18/h5-8H,1-4H3,(H,17,18)
InChIKeyUWQLTYSOOZNZQM-UHFFFAOYSA-N
XLogP3.41
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 28541722) is 1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cccc(C)c1-n1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is UWQLTYSOOZNZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-9-6-5-7-10(2)14(9)16-11(3)8-13(12(16)4)15(17)18/h5-8H,1-4H3,(H,17,18).
What are the key properties of 1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 28541722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).