4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid

C14H15NO2 — CID 776845

IUPAC4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(C)ccc1C
InChIInChI=1S/C14H15NO2/c1-9-8-12(14(16)17)6-7-13(9)15-10(2)4-5-11(15)3/h4-8H,1-3H3,(H,16,17)
InChIKeyWFLCJVLXABNRGL-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.10
Rot. Bonds2

About 4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid

4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid (PubChem CID 776845) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid
PubChem CID776845
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(C)ccc1C
InChIInChI=1S/C14H15NO2/c1-9-8-12(14(16)17)6-7-13(9)15-10(2)4-5-11(15)3/h4-8H,1-3H3,(H,16,17)
InChIKeyWFLCJVLXABNRGL-UHFFFAOYSA-N
XLogP3.10
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.10
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 4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid (CID 776845) is 4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-n1c(C)ccc1C.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid?
The InChIKey is WFLCJVLXABNRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9-8-12(14(16)17)6-7-13(9)15-10(2)4-5-11(15)3/h4-8H,1-3H3,(H,16,17).
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid?
4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid has a molecular weight of 229.28 g/mol, XLogP of 3.10, 2 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)-3-methylbenzoic acid is sourced from PubChem (CID 776845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).