2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid

C14H15NO2 — CID 3042741

IUPAC2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid
SMILESCc1cc(CC(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C14H15NO2/c1-10-8-12(9-14(16)17)11(2)15(10)13-6-4-3-5-7-13/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyWDIBEOKYTBZMKS-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.72
Rot. Bonds3

About 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid

2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid (PubChem CID 3042741) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid
PubChem CID3042741
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid
SMILESCc1cc(CC(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C14H15NO2/c1-10-8-12(9-14(16)17)11(2)15(10)13-6-4-3-5-7-13/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyWDIBEOKYTBZMKS-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-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid?
The IUPAC name of 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid (CID 3042741) is 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid.
What is the SMILES notation for 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid?
The canonical SMILES for 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid is Cc1cc(CC(=O)O)c(C)n1-c1ccccc1.
What is the InChIKey of 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid?
The InChIKey is WDIBEOKYTBZMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-8-12(9-14(16)17)11(2)15(10)13-6-4-3-5-7-13/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid?
2-(2,5-dimethyl-1-phenylpyrrol-3-yl)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-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetic acid is sourced from PubChem (CID 3042741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).