3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid

C12H8FNO4 — CID 12665464

IUPAC3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid
SMILESO=C(O)c1c[nH]c(C(=O)O)c1-c1ccccc1F
InChIInChI=1S/C12H8FNO4/c13-8-4-2-1-3-6(8)9-7(11(15)16)5-14-10(9)12(17)18/h1-5,14H,(H,15,16)(H,17,18)
InChIKeyYLASUJSQQIWJTG-UHFFFAOYSA-N
MW249.20 g/mol
LogP2.22
Rot. Bonds3

About 3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid

3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid (PubChem CID 12665464) has the molecular formula C12H8FNO4 and a molecular weight of 249.20 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid
PubChem CID12665464
Molecular FormulaC12H8FNO4
Molecular Weight249.20 g/mol
Exact Mass249.04
IUPAC Name3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid
SMILESO=C(O)c1c[nH]c(C(=O)O)c1-c1ccccc1F
InChIInChI=1S/C12H8FNO4/c13-8-4-2-1-3-6(8)9-7(11(15)16)5-14-10(9)12(17)18/h1-5,14H,(H,15,16)(H,17,18)
InChIKeyYLASUJSQQIWJTG-UHFFFAOYSA-N
XLogP2.22
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 82079954
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7-fluoro-1H-indole-3-carboxylic acid
CID 28806320
1-[3-acetyl-2-(2-fluorophenyl)azulen-1-yl]ethanone
CID 157391831
3-(2-fluorophenyl)naphthalene-2-carboxylic acid
CID 171127463
4-fluoro-2-(2-fluorophenyl)benzoic acid
CID 46312310
4-(2-fluorophenyl)phthalic acid
CID 71119653
4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid
CID 69379153
2,6-difluoro-4-(2-fluorophenyl)benzoic acid
CID 46312128
ethane;2-fluorobenzoic acid
CID 91182768
4-(2-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 82472519
3-(2-fluorophenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 83646245

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid?
The IUPAC name of 3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid (CID 12665464) is 3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid?
The canonical SMILES for 3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid is O=C(O)c1c[nH]c(C(=O)O)c1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid?
The InChIKey is YLASUJSQQIWJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO4/c13-8-4-2-1-3-6(8)9-7(11(15)16)5-14-10(9)12(17)18/h1-5,14H,(H,15,16)(H,17,18).
What are the key properties of 3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid?
3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid has a molecular weight of 249.20 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid is sourced from PubChem (CID 12665464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).