4-(2,5-dimethylpyrrol-1-yl)phthalic acid

C14H13NO4 — CID 3534454

IUPAC4-(2,5-dimethylpyrrol-1-yl)phthalic acid
SMILESCc1ccc(C)n1-c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C14H13NO4/c1-8-3-4-9(2)15(8)10-5-6-11(13(16)17)12(7-10)14(18)19/h3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyUQFYRZIMRBEYDD-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.49
Rot. Bonds3

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

4-(2,5-dimethylpyrrol-1-yl)phthalic acid (PubChem CID 3534454) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)phthalic acid.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)phthalic acid
PubChem CID3534454
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)phthalic acid
SMILESCc1ccc(C)n1-c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C14H13NO4/c1-8-3-4-9(2)15(8)10-5-6-11(13(16)17)12(7-10)14(18)19/h3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyUQFYRZIMRBEYDD-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 4-(2,5-dimethylpyrrol-1-yl)phthalic acid?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)phthalic acid (CID 3534454) is 4-(2,5-dimethylpyrrol-1-yl)phthalic acid.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)phthalic acid?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)phthalic acid is Cc1ccc(C)n1-c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)phthalic acid?
The InChIKey is UQFYRZIMRBEYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8-3-4-9(2)15(8)10-5-6-11(13(16)17)12(7-10)14(18)19/h3-7H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)phthalic acid?
4-(2,5-dimethylpyrrol-1-yl)phthalic 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 4-(2,5-dimethylpyrrol-1-yl)phthalic acid is sourced from PubChem (CID 3534454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).