3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid

C11H7FN2O3 — CID 106522840

IUPAC3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cn[nH]c(=O)c2)c1
InChIInChI=1S/C11H7FN2O3/c12-9-2-6(1-7(3-9)11(16)17)8-4-10(15)14-13-5-8/h1-5H,(H,14,15)(H,16,17)
InChIKeyCASNEESTKBAJDL-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.27
Rot. Bonds2

About 3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid

3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid (PubChem CID 106522840) has the molecular formula C11H7FN2O3 and a molecular weight of 234.19 g/mol. Its IUPAC name is 3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid
PubChem CID106522840
Molecular FormulaC11H7FN2O3
Molecular Weight234.19 g/mol
Exact Mass234.04
IUPAC Name3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cn[nH]c(=O)c2)c1
InChIInChI=1S/C11H7FN2O3/c12-9-2-6(1-7(3-9)11(16)17)8-4-10(15)14-13-5-8/h1-5H,(H,14,15)(H,16,17)
InChIKeyCASNEESTKBAJDL-UHFFFAOYSA-N
XLogP1.27
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-carboxy-5-fluorophenyl)pyridine-3-carboxylic acid
CID 53223804
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-pyrimidin-5-yl)benzoic acid
CID 106522847
3-(5-cyano-3-pyridinyl)-5-fluorobenzoic acid
CID 103186503
5-(3-carboxy-5-fluorophenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53223813
3-fluoro-5-[5-(2-oxo-1H-pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid
CID 123941806
4-(3-carboxy-5-fluorophenyl)-3-hydroxybenzoic acid
CID 53227336
3-fluoro-5-[4-(N-phenylanilino)phenyl]benzoic acid
CID 122695501
3-fluoro-5-(1H-pyrrol-2-yl)benzoic acid
CID 103341535
3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid
CID 70699869
methyl 2-fluoro-4-(6-oxo-1H-pyridazin-4-yl)benzoate
CID 122590621
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid?
The IUPAC name of 3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid (CID 106522840) is 3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid?
The canonical SMILES for 3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid is O=C(O)c1cc(F)cc(-c2cn[nH]c(=O)c2)c1.
What is the InChIKey of 3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid?
The InChIKey is CASNEESTKBAJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O3/c12-9-2-6(1-7(3-9)11(16)17)8-4-10(15)14-13-5-8/h1-5H,(H,14,15)(H,16,17).
What are the key properties of 3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid?
3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid has a molecular weight of 234.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(6-oxo-1H-pyridazin-4-yl)benzoic acid is sourced from PubChem (CID 106522840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).