4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C13H12ClNO2 — CID 767152

IUPAC4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)12-7-10(14)5-6-11(12)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeySMDDZIZWJYBWSI-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.45
Rot. Bonds2

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

4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 767152) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID767152
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)12-7-10(14)5-6-11(12)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeySMDDZIZWJYBWSI-UHFFFAOYSA-N
XLogP3.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.45
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-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 767152) is 4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is SMDDZIZWJYBWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)12-7-10(14)5-6-11(12)13(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 249.70 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 767152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).