4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid

C12H9ClFNO2 — CID 114603586

IUPAC4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(F)cc1-n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H9ClFNO2/c1-7-2-3-9(14)5-10(7)15-6-8(13)4-11(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyJNBQNWFGESTGCE-UHFFFAOYSA-N
MW253.66 g/mol
LogP3.28
Rot. Bonds2

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

4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid (PubChem CID 114603586) has the molecular formula C12H9ClFNO2 and a molecular weight of 253.66 g/mol. Its IUPAC name is 4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid
PubChem CID114603586
Molecular FormulaC12H9ClFNO2
Molecular Weight253.66 g/mol
Exact Mass253.03
IUPAC Name4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid
SMILESCc1ccc(F)cc1-n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H9ClFNO2/c1-7-2-3-9(14)5-10(7)15-6-8(13)4-11(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyJNBQNWFGESTGCE-UHFFFAOYSA-N
XLogP3.28
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-methylphenyl)-4-iodopyrrole-2-carboxylic acid
CID 114603585
4-chloro-1-(2-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603655
4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
CID 114603225
4-chloro-1-(2-chlorophenyl)pyrrole-2-carboxylic acid
CID 114603238
1-(2-chloro-4-fluorophenyl)-4-iodopyrrole-2-carboxylic acid
CID 114603399
4-bromo-1-(2-bromo-4-fluorophenyl)pyrrole-2-carboxylic acid
CID 114603698
5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid
CID 56768812
1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid
CID 107577317
4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 114603713
1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid
CID 82362498
1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606015
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid (CID 114603586) is 4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid is Cc1ccc(F)cc1-n1cc(Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is JNBQNWFGESTGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2/c1-7-2-3-9(14)5-10(7)15-6-8(13)4-11(15)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid?
4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 253.66 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).