(5-chloro-4-oxo-1H-pyridin-2-yl) benzoate

C12H8ClNO3 — CID 14049613

IUPAC(5-chloro-4-oxo-1H-pyridin-2-yl) benzoate
SMILESO=C(Oc1cc(=O)c(Cl)c[nH]1)c1ccccc1
InChIInChI=1S/C12H8ClNO3/c13-9-7-14-11(6-10(9)15)17-12(16)8-4-2-1-3-5-8/h1-7H,(H,14,15)
InChIKeyMFRXQJIPCLKQML-UHFFFAOYSA-N
MW249.65 g/mol
LogP2.25
Rot. Bonds2

About (5-chloro-4-oxo-1H-pyridin-2-yl) benzoate

(5-chloro-4-oxo-1H-pyridin-2-yl) benzoate (PubChem CID 14049613) has the molecular formula C12H8ClNO3 and a molecular weight of 249.65 g/mol. Its IUPAC name is (5-chloro-4-oxo-1H-pyridin-2-yl) benzoate.

Molecular Properties

Compound Name(5-chloro-4-oxo-1H-pyridin-2-yl) benzoate
PubChem CID14049613
Molecular FormulaC12H8ClNO3
Molecular Weight249.65 g/mol
Exact Mass249.02
IUPAC Name(5-chloro-4-oxo-1H-pyridin-2-yl) benzoate
SMILESO=C(Oc1cc(=O)c(Cl)c[nH]1)c1ccccc1
InChIInChI=1S/C12H8ClNO3/c13-9-7-14-11(6-10(9)15)17-12(16)8-4-2-1-3-5-8/h1-7H,(H,14,15)
InChIKeyMFRXQJIPCLKQML-UHFFFAOYSA-N
XLogP2.25
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-oxo-1H-pyridin-2-yl) benzoate?
The IUPAC name of (5-chloro-4-oxo-1H-pyridin-2-yl) benzoate (CID 14049613) is (5-chloro-4-oxo-1H-pyridin-2-yl) benzoate.
What is the SMILES notation for (5-chloro-4-oxo-1H-pyridin-2-yl) benzoate?
The canonical SMILES for (5-chloro-4-oxo-1H-pyridin-2-yl) benzoate is O=C(Oc1cc(=O)c(Cl)c[nH]1)c1ccccc1.
What is the InChIKey of (5-chloro-4-oxo-1H-pyridin-2-yl) benzoate?
The InChIKey is MFRXQJIPCLKQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3/c13-9-7-14-11(6-10(9)15)17-12(16)8-4-2-1-3-5-8/h1-7H,(H,14,15).
What are the key properties of (5-chloro-4-oxo-1H-pyridin-2-yl) benzoate?
(5-chloro-4-oxo-1H-pyridin-2-yl) benzoate has a molecular weight of 249.65 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-oxo-1H-pyridin-2-yl) benzoate is sourced from PubChem (CID 14049613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).