2-(2,5-dimethylpyrrol-1-yl)terephthalic acid

C14H13NO4 — CID 57497199

IUPAC2-(2,5-dimethylpyrrol-1-yl)terephthalic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C14H13NO4/c1-8-3-4-9(2)15(8)12-7-10(13(16)17)5-6-11(12)14(18)19/h3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyTWEVLIKHIXKFLK-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.49
Rot. Bonds3

About 2-(2,5-dimethylpyrrol-1-yl)terephthalic acid

2-(2,5-dimethylpyrrol-1-yl)terephthalic acid (PubChem CID 57497199) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)terephthalic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)terephthalic acid
PubChem CID57497199
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)terephthalic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C14H13NO4/c1-8-3-4-9(2)15(8)12-7-10(13(16)17)5-6-11(12)14(18)19/h3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyTWEVLIKHIXKFLK-UHFFFAOYSA-N
XLogP2.49
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-dimethylpyrrol-1-yl)terephthalic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)terephthalic acid (CID 57497199) is 2-(2,5-dimethylpyrrol-1-yl)terephthalic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)terephthalic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)terephthalic acid is Cc1ccc(C)n1-c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)terephthalic acid?
The InChIKey is TWEVLIKHIXKFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8-3-4-9(2)15(8)12-7-10(13(16)17)5-6-11(12)14(18)19/h3-7H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)terephthalic acid?
2-(2,5-dimethylpyrrol-1-yl)terephthalic acid has a molecular weight of 259.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)terephthalic acid is sourced from PubChem (CID 57497199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).