propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate

C10H11I2NO3 — CID 4949

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IUPACpropyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
SMILESCCCOC(=O)Cn1cc(I)c(=O)c(I)c1
InChIInChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3
InChIKeyROSXARVHJNYYDO-UHFFFAOYSA-N
MW447.01 g/mol
LogP2.01
Rot. Bonds4

About propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate

propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate (PubChem CID 4949) has the molecular formula C10H11I2NO3 and a molecular weight of 447.01 g/mol. Its IUPAC name is propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Namepropyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
PubChem CID4949
Molecular FormulaC10H11I2NO3
Molecular Weight447.01 g/mol
Exact Mass446.88
IUPAC Namepropyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
SMILESCCCOC(=O)Cn1cc(I)c(=O)c(I)c1
InChIInChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3
InChIKeyROSXARVHJNYYDO-UHFFFAOYSA-N
XLogP2.01
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Methoxy-2-oxoethyl) 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 24670784
ethyl 2-(4-oxopyridin-1(4H)-yl)acetate
CID 12254000
Propan-2-yl 2-(4-oxo-1-pyridinyl)acetate
CID 62881182
[(1S)-1-iodoethyl] 2-(4-oxo-1-pyridinyl)acetate
CID 132050756
Ethane;ethyl 2-(4-oxo-1-pyridinyl)acetate
CID 145068804
2-Ethoxyethyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 13306747
Butyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 15572429
[2-(Dimethylamino)-2-oxoethyl] 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 24357709
1-Cyanoethyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 24357711
Cyanomethyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 24357713
2-Oxopropyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 24357714
Ethyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 24670783

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate?
The IUPAC name of propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate (CID 4949) is propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate.
What is the SMILES notation for propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate?
The canonical SMILES for propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate is CCCOC(=O)Cn1cc(I)c(=O)c(I)c1.
What is the InChIKey of propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate?
The InChIKey is ROSXARVHJNYYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3.
What are the key properties of propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate?
propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate has a molecular weight of 447.01 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 4949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).