3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid

C11H8FNO4 — CID 91493541

IUPAC3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(-n2c(O)ccc2O)c1F
InChIInChI=1S/C11H8FNO4/c12-10-6(11(16)17)2-1-3-7(10)13-8(14)4-5-9(13)15/h1-5,14-15H,(H,16,17)
InChIKeyMQGOIKYXLPIIAZ-UHFFFAOYSA-N
MW237.19 g/mol
LogP1.73
Rot. Bonds2

About 3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid

3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid (PubChem CID 91493541) has the molecular formula C11H8FNO4 and a molecular weight of 237.19 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid
PubChem CID91493541
Molecular FormulaC11H8FNO4
Molecular Weight237.19 g/mol
Exact Mass237.04
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(-n2c(O)ccc2O)c1F
InChIInChI=1S/C11H8FNO4/c12-10-6(11(16)17)2-1-3-7(10)13-8(14)4-5-9(13)15/h1-5,14-15H,(H,16,17)
InChIKeyMQGOIKYXLPIIAZ-UHFFFAOYSA-N
XLogP1.73
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid (CID 91493541) is 3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid is O=C(O)c1cccc(-n2c(O)ccc2O)c1F.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid?
The InChIKey is MQGOIKYXLPIIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO4/c12-10-6(11(16)17)2-1-3-7(10)13-8(14)4-5-9(13)15/h1-5,14-15H,(H,16,17).
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid?
3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid has a molecular weight of 237.19 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 91493541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).