1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C13H11ClFNO2 — CID 28968682

IUPAC1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1cccc(Cl)c1F
InChIInChI=1S/C13H11ClFNO2/c1-7-6-9(13(17)18)8(2)16(7)11-5-3-4-10(14)12(11)15/h3-6H,1-2H3,(H,17,18)
InChIKeyOUTCYDDETDPEQB-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.58
Rot. Bonds2

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

1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 28968682) has the molecular formula C13H11ClFNO2 and a molecular weight of 267.69 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID28968682
Molecular FormulaC13H11ClFNO2
Molecular Weight267.69 g/mol
Exact Mass267.05
IUPAC Name1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1cccc(Cl)c1F
InChIInChI=1S/C13H11ClFNO2/c1-7-6-9(13(17)18)8(2)16(7)11-5-3-4-10(14)12(11)15/h3-6H,1-2H3,(H,17,18)
InChIKeyOUTCYDDETDPEQB-UHFFFAOYSA-N
XLogP3.58
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 53.58
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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Related Compounds

1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
CID 71255447
1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124480
1-(3-chloro-2-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115542746
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid
CID 115564074
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421466
3-(3-chloro-2-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115932667
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrole-3-carboxylic acid
CID 79042723
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28541722
1-[2-(3,3-dimethylbut-1-enyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123883

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 28968682) is 1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is OUTCYDDETDPEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2/c1-7-6-9(13(17)18)8(2)16(7)11-5-3-4-10(14)12(11)15/h3-6H,1-2H3,(H,17,18).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 267.69 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 28968682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).