1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid

C12H6ClFN2O2 — CID 42782225

IUPAC1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid
SMILESN#Cc1ccn(-c2ccc(Cl)cc2F)c1C(=O)O
InChIInChI=1S/C12H6ClFN2O2/c13-8-1-2-10(9(14)5-8)16-4-3-7(6-15)11(16)12(17)18/h1-5H,(H,17,18)
InChIKeyLVXIQOQPKVCQEJ-UHFFFAOYSA-N
MW264.64 g/mol
LogP2.84
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid

1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid (PubChem CID 42782225) has the molecular formula C12H6ClFN2O2 and a molecular weight of 264.64 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid
PubChem CID42782225
Molecular FormulaC12H6ClFN2O2
Molecular Weight264.64 g/mol
Exact Mass264.01
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid
SMILESN#Cc1ccn(-c2ccc(Cl)cc2F)c1C(=O)O
InChIInChI=1S/C12H6ClFN2O2/c13-8-1-2-10(9(14)5-8)16-4-3-7(6-15)11(16)12(17)18/h1-5H,(H,17,18)
InChIKeyLVXIQOQPKVCQEJ-UHFFFAOYSA-N
XLogP2.84
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.64
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42749029
3-cyano-1-methylpyrrole-2-carboxylic acid
CID 45082028
3-cyano-1-(3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 42748058
3-(4-chloro-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790998
3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 3902580
1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748843
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid
CID 104595788
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
CID 67266978
4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid
CID 112595426
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 62402750

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid (CID 42782225) is 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid is N#Cc1ccn(-c2ccc(Cl)cc2F)c1C(=O)O.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid?
The InChIKey is LVXIQOQPKVCQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN2O2/c13-8-1-2-10(9(14)5-8)16-4-3-7(6-15)11(16)12(17)18/h1-5H,(H,17,18).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid?
1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid has a molecular weight of 264.64 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-cyanopyrrole-2-carboxylic acid is sourced from PubChem (CID 42782225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).