1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C13H12INO2 — CID 28977736

IUPAC1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1I
InChIInChI=1S/C13H12INO2/c1-8-7-10(13(16)17)9(2)15(8)12-6-4-3-5-11(12)14/h3-7H,1-2H3,(H,16,17)
InChIKeyWGZVLPLDLIQHNB-UHFFFAOYSA-N
MW341.15 g/mol
LogP3.40
Rot. Bonds2

About 1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 28977736) has the molecular formula C13H12INO2 and a molecular weight of 341.15 g/mol. Its IUPAC name is 1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID28977736
Molecular FormulaC13H12INO2
Molecular Weight341.15 g/mol
Exact Mass340.99
IUPAC Name1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1I
InChIInChI=1S/C13H12INO2/c1-8-7-10(13(16)17)9(2)15(8)12-6-4-3-5-11(12)14/h3-7H,1-2H3,(H,16,17)
InChIKeyWGZVLPLDLIQHNB-UHFFFAOYSA-N
XLogP3.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrole-3-carboxylic acid
CID 79042723
2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
CID 82134559
1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28968682
2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid
CID 69124005
1-[2-(3,3-dimethylbut-1-enyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123883
1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123641
1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124480
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28541722
1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 43805801
1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123536
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 28977736) is 1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccccc1I.
What is the InChIKey of 1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is WGZVLPLDLIQHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO2/c1-8-7-10(13(16)17)9(2)15(8)12-6-4-3-5-11(12)14/h3-7H,1-2H3,(H,16,17).
What are the key properties of 1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 341.15 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 28977736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).