5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one

C12H11IO3 — CID 11771851

IUPAC5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C(I)=C(c2ccccc2)O1
InChIInChI=1S/C12H11IO3/c1-12(2)15-10(9(13)11(14)16-12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyFRGKDSWTHBGCAE-UHFFFAOYSA-N
MW330.12 g/mol
LogP3.10
Rot. Bonds1

About 5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one

5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one (PubChem CID 11771851) has the molecular formula C12H11IO3 and a molecular weight of 330.12 g/mol. Its IUPAC name is 5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
PubChem CID11771851
Molecular FormulaC12H11IO3
Molecular Weight330.12 g/mol
Exact Mass329.98
IUPAC Name5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C(I)=C(c2ccccc2)O1
InChIInChI=1S/C12H11IO3/c1-12(2)15-10(9(13)11(14)16-12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyFRGKDSWTHBGCAE-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
CID 10681851
6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one
CID 19918947
3-hydroxy-4-iodo-3-methyl-5-phenylfuran-2-one
CID 121222502
ethane;2,2,3,3,4-pentamethyl-5-phenylfuran
CID 91096649
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one
CID 19354595
2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one
CID 171987741
2,5-dimethyl-3,6-diphenyl-1,4-dioxine
CID 86144116
5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10785482
5-hydroxy-3,5-dimethyl-4-phenylfuran-2-one
CID 15647321
2,2,3,3,4,4,5-heptamethyl-6-phenylpyran
CID 20652960
3,4-diiodo-5,5-diphenylfuran-2-one
CID 139257538

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one?
The IUPAC name of 5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one (CID 11771851) is 5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one?
The canonical SMILES for 5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one is CC1(C)OC(=O)C(I)=C(c2ccccc2)O1.
What is the InChIKey of 5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one?
The InChIKey is FRGKDSWTHBGCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO3/c1-12(2)15-10(9(13)11(14)16-12)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one?
5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one has a molecular weight of 330.12 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one is sourced from PubChem (CID 11771851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).