(4-fluorobenzoyl) pyridine-2-carboxylate

C13H8FNO3 — CID 154414835

IUPAC(4-fluorobenzoyl) pyridine-2-carboxylate
SMILESO=C(OC(=O)c1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C13H8FNO3/c14-10-6-4-9(5-7-10)12(16)18-13(17)11-3-1-2-8-15-11/h1-8H
InChIKeyVWRGXVQMCOMVKI-UHFFFAOYSA-N
MW245.21 g/mol
LogP2.22
Rot. Bonds2

About (4-fluorobenzoyl) pyridine-2-carboxylate

(4-fluorobenzoyl) pyridine-2-carboxylate (PubChem CID 154414835) has the molecular formula C13H8FNO3 and a molecular weight of 245.21 g/mol. Its IUPAC name is (4-fluorobenzoyl) pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-fluorobenzoyl) pyridine-2-carboxylate
PubChem CID154414835
Molecular FormulaC13H8FNO3
Molecular Weight245.21 g/mol
Exact Mass245.05
IUPAC Name(4-fluorobenzoyl) pyridine-2-carboxylate
SMILESO=C(OC(=O)c1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C13H8FNO3/c14-10-6-4-9(5-7-10)12(16)18-13(17)11-3-1-2-8-15-11/h1-8H
InChIKeyVWRGXVQMCOMVKI-UHFFFAOYSA-N
XLogP2.22
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] 4-fluorobenzoate
CID 6896284
(E)-3-(4-fluorophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 71307712
pyridine-2-carbothioic S-acid
CID 158789814
(2-chloro-4-fluorophenyl)methyl pyridine-2-carboxylate
CID 2214206
ethyl pyridine-2-carboxylate
CID 17307
2-pyridin-2-ylethynyl pyridine-2-carboxylate
CID 154461322
azetidin-3-yl pyridine-2-carboxylate
CID 130016226
(2-phenylacetyl) 4-fluorobenzoate
CID 174678547
(2-bromophenyl) pyridine-2-carboxylate
CID 158339017
N-[2-(4-fluorophenyl)-2-hydroxyethyl]pyridine-2-carboxamide
CID 86980947
prop-1-ynyl pyridine-2-carboxylate
CID 146626956
fluoro 4-fluorobenzoate
CID 145480473

Frequently Asked Questions

What is the IUPAC name of (4-fluorobenzoyl) pyridine-2-carboxylate?
The IUPAC name of (4-fluorobenzoyl) pyridine-2-carboxylate (CID 154414835) is (4-fluorobenzoyl) pyridine-2-carboxylate.
What is the SMILES notation for (4-fluorobenzoyl) pyridine-2-carboxylate?
The canonical SMILES for (4-fluorobenzoyl) pyridine-2-carboxylate is O=C(OC(=O)c1ccccn1)c1ccc(F)cc1.
What is the InChIKey of (4-fluorobenzoyl) pyridine-2-carboxylate?
The InChIKey is VWRGXVQMCOMVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO3/c14-10-6-4-9(5-7-10)12(16)18-13(17)11-3-1-2-8-15-11/h1-8H.
What are the key properties of (4-fluorobenzoyl) pyridine-2-carboxylate?
(4-fluorobenzoyl) pyridine-2-carboxylate has a molecular weight of 245.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorobenzoyl) pyridine-2-carboxylate is sourced from PubChem (CID 154414835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).