1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid

C13H13NO2 — CID 58326677

IUPAC1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)n(C)c2)cc1
InChIInChI=1S/C13H13NO2/c1-9-3-5-10(6-4-9)11-7-12(13(15)16)14(2)8-11/h3-8H,1-2H3,(H,15,16)
InChIKeyAXCFEYWYCKJCAA-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.70
Rot. Bonds2

About 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid

1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid (PubChem CID 58326677) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid
PubChem CID58326677
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)n(C)c2)cc1
InChIInChI=1S/C13H13NO2/c1-9-3-5-10(6-4-9)11-7-12(13(15)16)14(2)8-11/h3-8H,1-2H3,(H,15,16)
InChIKeyAXCFEYWYCKJCAA-UHFFFAOYSA-N
XLogP2.70
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid (CID 58326677) is 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)n(C)c2)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is AXCFEYWYCKJCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-3-5-10(6-4-9)11-7-12(13(15)16)14(2)8-11/h3-8H,1-2H3,(H,15,16).
What are the key properties of 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid?
1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 58326677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).