4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid

C12H8FNO3 — CID 18526080

IUPAC4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(c1ccc(F)cc1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H8FNO3/c13-9-3-1-7(2-4-9)11(15)8-5-10(12(16)17)14-6-8/h1-6,14H,(H,16,17)
InChIKeyGBIOXGAYNWXARD-UHFFFAOYSA-N
MW233.20 g/mol
LogP2.08
Rot. Bonds3

About 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid

4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 18526080) has the molecular formula C12H8FNO3 and a molecular weight of 233.20 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID18526080
Molecular FormulaC12H8FNO3
Molecular Weight233.20 g/mol
Exact Mass233.05
IUPAC Name4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(c1ccc(F)cc1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H8FNO3/c13-9-3-1-7(2-4-9)11(15)8-5-10(12(16)17)14-6-8/h1-6,14H,(H,16,17)
InChIKeyGBIOXGAYNWXARD-UHFFFAOYSA-N
XLogP2.08
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid (CID 18526080) is 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid is O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is GBIOXGAYNWXARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO3/c13-9-3-1-7(2-4-9)11(15)8-5-10(12(16)17)14-6-8/h1-6,14H,(H,16,17).
What are the key properties of 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid?
4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 233.20 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 18526080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).