3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid

C13H7FN2O2 — CID 103186503

IUPAC3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid
SMILESN#Cc1cncc(-c2cc(F)cc(C(=O)O)c2)c1
InChIInChI=1S/C13H7FN2O2/c14-12-3-9(2-10(4-12)13(17)18)11-1-8(5-15)6-16-7-11/h1-4,6-7H,(H,17,18)
InChIKeyWAAKIOAHXJBDBV-UHFFFAOYSA-N
MW242.21 g/mol
LogP2.46
Rot. Bonds2

About 3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid

3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid (PubChem CID 103186503) has the molecular formula C13H7FN2O2 and a molecular weight of 242.21 g/mol. Its IUPAC name is 3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid
PubChem CID103186503
Molecular FormulaC13H7FN2O2
Molecular Weight242.21 g/mol
Exact Mass242.05
IUPAC Name3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid
SMILESN#Cc1cncc(-c2cc(F)cc(C(=O)O)c2)c1
InChIInChI=1S/C13H7FN2O2/c14-12-3-9(2-10(4-12)13(17)18)11-1-8(5-15)6-16-7-11/h1-4,6-7H,(H,17,18)
InChIKeyWAAKIOAHXJBDBV-UHFFFAOYSA-N
XLogP2.46
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-carboxy-5-fluorophenyl)pyridine-3-carboxylic acid
CID 53223804
3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid
CID 114020598
5-cyanopyridine-3-carboxylic acid
CID 22174782
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034
3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid
CID 106522840
3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid
CID 103186678
5-(4-acetyl-3-chlorophenyl)pyridine-3-carbonitrile
CID 82782660
3-fluoro-5-(6-oxo-1H-pyrimidin-5-yl)benzoic acid
CID 106522847
3-fluoro-5-pyridin-3-ylbenzonitrile
CID 46315568
5-(6-fluoro-2-pyridinyl)pyridine-3-carbonitrile
CID 71303551
3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid
CID 164526864
5-(2-chloropyrimidin-5-yl)pyridine-3-carbonitrile
CID 138673708

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid?
The IUPAC name of 3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid (CID 103186503) is 3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid is N#Cc1cncc(-c2cc(F)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid?
The InChIKey is WAAKIOAHXJBDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN2O2/c14-12-3-9(2-10(4-12)13(17)18)11-1-8(5-15)6-16-7-11/h1-4,6-7H,(H,17,18).
What are the key properties of 3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid?
3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid has a molecular weight of 242.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid is sourced from PubChem (CID 103186503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).