(5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate

C13H9ClINO3 — CID 68987791

IUPAC(5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate
SMILESO=C(OCc1c(Cl)c[nH]c(=O)c1I)c1ccccc1
InChIInChI=1S/C13H9ClINO3/c14-10-6-16-12(17)11(15)9(10)7-19-13(18)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)
InChIKeyVNQOXDLWOXWOHV-UHFFFAOYSA-N
MW389.58 g/mol
LogP2.99
Rot. Bonds3

About (5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate

(5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate (PubChem CID 68987791) has the molecular formula C13H9ClINO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is (5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate.

Molecular Properties

Compound Name(5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate
PubChem CID68987791
Molecular FormulaC13H9ClINO3
Molecular Weight389.58 g/mol
Exact Mass388.93
IUPAC Name(5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate
SMILESO=C(OCc1c(Cl)c[nH]c(=O)c1I)c1ccccc1
InChIInChI=1S/C13H9ClINO3/c14-10-6-16-12(17)11(15)9(10)7-19-13(18)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)
InChIKeyVNQOXDLWOXWOHV-UHFFFAOYSA-N
XLogP2.99
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate?
The IUPAC name of (5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate (CID 68987791) is (5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate.
What is the SMILES notation for (5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate?
The canonical SMILES for (5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate is O=C(OCc1c(Cl)c[nH]c(=O)c1I)c1ccccc1.
What is the InChIKey of (5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate?
The InChIKey is VNQOXDLWOXWOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClINO3/c14-10-6-16-12(17)11(15)9(10)7-19-13(18)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17).
What are the key properties of (5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate?
(5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate has a molecular weight of 389.58 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-iodo-2-oxo-1H-pyridin-4-yl)methyl benzoate is sourced from PubChem (CID 68987791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).