6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one

C12H11IO3 — CID 22224697

IUPAC6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(c2cccc(I)c2)O1
InChIInChI=1S/C12H11IO3/c1-12(2)15-10(7-11(14)16-12)8-4-3-5-9(13)6-8/h3-7H,1-2H3
InChIKeyIXGGSHYJYYQPGR-UHFFFAOYSA-N
MW330.12 g/mol
LogP2.94
Rot. Bonds1

About 6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one

6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 22224697) has the molecular formula C12H11IO3 and a molecular weight of 330.12 g/mol. Its IUPAC name is 6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID22224697
Molecular FormulaC12H11IO3
Molecular Weight330.12 g/mol
Exact Mass329.98
IUPAC Name6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(c2cccc(I)c2)O1
InChIInChI=1S/C12H11IO3/c1-12(2)15-10(7-11(14)16-12)8-4-3-5-9(13)6-8/h3-7H,1-2H3
InChIKeyIXGGSHYJYYQPGR-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 22224697) is 6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(c2cccc(I)c2)O1.
What is the InChIKey of 6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is IXGGSHYJYYQPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO3/c1-12(2)15-10(7-11(14)16-12)8-4-3-5-9(13)6-8/h3-7H,1-2H3.
What are the key properties of 6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one?
6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 330.12 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-iodophenyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 22224697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).