3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid

C11H7IN2O4 — CID 114585606

IUPAC3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2nc[nH]c(=O)c2I)c1
InChIInChI=1S/C11H7IN2O4/c12-8-9(15)13-5-14-10(8)18-7-3-1-2-6(4-7)11(16)17/h1-5H,(H,16,17)(H,13,14,15)
InChIKeyOHIZAMFOZWZYIQ-UHFFFAOYSA-N
MW358.09 g/mol
LogP1.87
Rot. Bonds3

About 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid

3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid (PubChem CID 114585606) has the molecular formula C11H7IN2O4 and a molecular weight of 358.09 g/mol. Its IUPAC name is 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
PubChem CID114585606
Molecular FormulaC11H7IN2O4
Molecular Weight358.09 g/mol
Exact Mass357.95
IUPAC Name3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2nc[nH]c(=O)c2I)c1
InChIInChI=1S/C11H7IN2O4/c12-8-9(15)13-5-14-10(8)18-7-3-1-2-6(4-7)11(16)17/h1-5H,(H,16,17)(H,13,14,15)
InChIKeyOHIZAMFOZWZYIQ-UHFFFAOYSA-N
XLogP1.87
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.09
LogP ≤ 51.87
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 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The IUPAC name of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid (CID 114585606) is 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid.
What is the SMILES notation for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The canonical SMILES for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid is O=C(O)c1cccc(Oc2nc[nH]c(=O)c2I)c1.
What is the InChIKey of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The InChIKey is OHIZAMFOZWZYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7IN2O4/c12-8-9(15)13-5-14-10(8)18-7-3-1-2-6(4-7)11(16)17/h1-5H,(H,16,17)(H,13,14,15).
What are the key properties of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid has a molecular weight of 358.09 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid is sourced from PubChem (CID 114585606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).