2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid

C14H15NO2 — CID 767161

IUPAC2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid
SMILESCc1ccc(C)n1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyOJKIUURDWZWFAM-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.72
Rot. Bonds3

About 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid

2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid (PubChem CID 767161) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid
PubChem CID767161
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid
SMILESCc1ccc(C)n1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyOJKIUURDWZWFAM-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid (CID 767161) is 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid is Cc1ccc(C)n1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid?
The InChIKey is OJKIUURDWZWFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid?
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid has a molecular weight of 229.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid is sourced from PubChem (CID 767161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).