5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C11H9IO5 — CID 687628

IUPAC5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(I)o2)C(=O)O1
InChIInChI=1S/C11H9IO5/c1-11(2)16-9(13)7(10(14)17-11)5-6-3-4-8(12)15-6/h3-5H,1-2H3
InChIKeyCOVGXCJCQUSUJH-UHFFFAOYSA-N
MW348.09 g/mol
LogP2.10
Rot. Bonds1

About 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 687628) has the molecular formula C11H9IO5 and a molecular weight of 348.09 g/mol. Its IUPAC name is 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID687628
Molecular FormulaC11H9IO5
Molecular Weight348.09 g/mol
Exact Mass347.95
IUPAC Name5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(I)o2)C(=O)O1
InChIInChI=1S/C11H9IO5/c1-11(2)16-9(13)7(10(14)17-11)5-6-3-4-8(12)15-6/h3-5H,1-2H3
InChIKeyCOVGXCJCQUSUJH-UHFFFAOYSA-N
XLogP2.10
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.09
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 687628) is 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(I)o2)C(=O)O1.
What is the InChIKey of 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is COVGXCJCQUSUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO5/c1-11(2)16-9(13)7(10(14)17-11)5-6-3-4-8(12)15-6/h3-5H,1-2H3.
What are the key properties of 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 348.09 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-iodofuran-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 687628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).