2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid

C6H5IN2O4 — CID 114585816

IUPAC2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid
SMILESO=C(O)COc1nc[nH]c(=O)c1I
InChIInChI=1S/C6H5IN2O4/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyWKALDWFPPJSEID-UHFFFAOYSA-N
MW296.02 g/mol
LogP-0.16
Rot. Bonds3

About 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid

2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid (PubChem CID 114585816) has the molecular formula C6H5IN2O4 and a molecular weight of 296.02 g/mol. Its IUPAC name is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid
PubChem CID114585816
Molecular FormulaC6H5IN2O4
Molecular Weight296.02 g/mol
Exact Mass295.93
IUPAC Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid
SMILESO=C(O)COc1nc[nH]c(=O)c1I
InChIInChI=1S/C6H5IN2O4/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12)
InChIKeyWKALDWFPPJSEID-UHFFFAOYSA-N
XLogP-0.16
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.02
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid?
The IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid (CID 114585816) is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid?
The canonical SMILES for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid is O=C(O)COc1nc[nH]c(=O)c1I.
What is the InChIKey of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid?
The InChIKey is WKALDWFPPJSEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O4/c7-4-5(12)8-2-9-6(4)13-1-3(10)11/h2H,1H2,(H,10,11)(H,8,9,12).
What are the key properties of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid?
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid has a molecular weight of 296.02 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]acetic acid is sourced from PubChem (CID 114585816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).