5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one

C14H13IO4 — CID 10785482

IUPAC5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(C(=O)c2ccccc2I)C(=O)OC(C)(C)O1
InChIInChI=1S/C14H13IO4/c1-8-11(13(17)19-14(2,3)18-8)12(16)9-6-4-5-7-10(9)15/h4-7H,1-3H3
InChIKeyILCMOLSWBVTCJZ-UHFFFAOYSA-N
MW372.16 g/mol
LogP3.06
Rot. Bonds2

About 5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one

5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 10785482) has the molecular formula C14H13IO4 and a molecular weight of 372.16 g/mol. Its IUPAC name is 5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID10785482
Molecular FormulaC14H13IO4
Molecular Weight372.16 g/mol
Exact Mass371.99
IUPAC Name5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(C(=O)c2ccccc2I)C(=O)OC(C)(C)O1
InChIInChI=1S/C14H13IO4/c1-8-11(13(17)19-14(2,3)18-8)12(16)9-6-4-5-7-10(9)15/h4-7H,1-3H3
InChIKeyILCMOLSWBVTCJZ-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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3,5-Dibutyl-4-hydroxy-6-(1-oxo-1-phenylhexan-2-yl)pyran-2-one
CID 54707146
4-Hydroxy-3-methyl-6-phenacylpyran-2-one
CID 54733673
Ethyl 2-benzoyl-3-ethoxyacrylate
CID 98006
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Ethyl (3-iodobenzoyl)acetate
CID 2759369

Frequently Asked Questions

What is the IUPAC name of 5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one (CID 10785482) is 5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(C(=O)c2ccccc2I)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is ILCMOLSWBVTCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO4/c1-8-11(13(17)19-14(2,3)18-8)12(16)9-6-4-5-7-10(9)15/h4-7H,1-3H3.
What are the key properties of 5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 372.16 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10785482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).