1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid

C14H15NO2 — CID 935740

IUPAC1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C14H15NO2/c1-10-8-13(14(16)17)11(2)15(10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyYBCBUHIBNNSACV-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.85
Rot. Bonds3

About 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid

1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 935740) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID935740
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C14H15NO2/c1-10-8-13(14(16)17)11(2)15(10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyYBCBUHIBNNSACV-UHFFFAOYSA-N
XLogP2.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid (CID 935740) is 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is YBCBUHIBNNSACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-8-13(14(16)17)11(2)15(10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid?
1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 935740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).