4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid

C14H15NO2 — CID 659752

IUPAC4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid
SMILESCc1ccc(C)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)9-12-5-7-13(8-6-12)14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyDKSYSLOSBLCHEL-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.85
Rot. Bonds3

About 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid

4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid (PubChem CID 659752) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid
PubChem CID659752
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid
SMILESCc1ccc(C)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)9-12-5-7-13(8-6-12)14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyDKSYSLOSBLCHEL-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid (CID 659752) is 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid is Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid?
The InChIKey is DKSYSLOSBLCHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)9-12-5-7-13(8-6-12)14(16)17/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid?
4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic 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 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 659752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).