1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid

C12H9FINO2 — CID 114603585

IUPAC1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid
SMILESCc1ccc(F)cc1-n1cc(I)cc1C(=O)O
InChIInChI=1S/C12H9FINO2/c1-7-2-3-8(13)4-10(7)15-6-9(14)5-11(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyKQKDYJKWDWWTFN-UHFFFAOYSA-N
MW345.11 g/mol
LogP3.23
Rot. Bonds2

About 1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid

1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid (PubChem CID 114603585) has the molecular formula C12H9FINO2 and a molecular weight of 345.11 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid
PubChem CID114603585
Molecular FormulaC12H9FINO2
Molecular Weight345.11 g/mol
Exact Mass344.97
IUPAC Name1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid
SMILESCc1ccc(F)cc1-n1cc(I)cc1C(=O)O
InChIInChI=1S/C12H9FINO2/c1-7-2-3-8(13)4-10(7)15-6-9(14)5-11(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyKQKDYJKWDWWTFN-UHFFFAOYSA-N
XLogP3.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.11
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid
CID 114603586
1-(2-chloro-4-fluorophenyl)-4-iodopyrrole-2-carboxylic acid
CID 114603399
4-iodo-1-(4-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 114605401
4-iodo-1-(2-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 114605909
4-bromo-1-(2-bromo-4-fluorophenyl)pyrrole-2-carboxylic acid
CID 114603698
4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid
CID 114605986
1-(5-fluoro-2-methylphenyl)imidazol-2-amine
CID 106559251
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936
1-(5-fluoro-2-methylphenyl)-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112598629
4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603125
4-chloro-1-(2-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603655
1-(4-fluoro-2-iodophenyl)-4-hydroxy-6-oxopyridine-2-carboxylic acid
CID 114207533

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid (CID 114603585) is 1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid is Cc1ccc(F)cc1-n1cc(I)cc1C(=O)O.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid?
The InChIKey is KQKDYJKWDWWTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FINO2/c1-7-2-3-8(13)4-10(7)15-6-9(14)5-11(15)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid?
1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid has a molecular weight of 345.11 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid is sourced from PubChem (CID 114603585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).