5-(4-iodophenyl)-2,2-dimethylfuran-3-one

C12H11IO2 — CID 70252624

IUPAC5-(4-iodophenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(I)cc2)=CC1=O
InChIInChI=1S/C12H11IO2/c1-12(2)11(14)7-10(15-12)8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyOVNGJCLKZMRJFL-UHFFFAOYSA-N
MW314.12 g/mol
LogP3.01
Rot. Bonds1

About 5-(4-iodophenyl)-2,2-dimethylfuran-3-one

5-(4-iodophenyl)-2,2-dimethylfuran-3-one (PubChem CID 70252624) has the molecular formula C12H11IO2 and a molecular weight of 314.12 g/mol. Its IUPAC name is 5-(4-iodophenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-(4-iodophenyl)-2,2-dimethylfuran-3-one
PubChem CID70252624
Molecular FormulaC12H11IO2
Molecular Weight314.12 g/mol
Exact Mass313.98
IUPAC Name5-(4-iodophenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(I)cc2)=CC1=O
InChIInChI=1S/C12H11IO2/c1-12(2)11(14)7-10(15-12)8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyOVNGJCLKZMRJFL-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-iodophenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 5-(4-iodophenyl)-2,2-dimethylfuran-3-one (CID 70252624) is 5-(4-iodophenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-(4-iodophenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-(4-iodophenyl)-2,2-dimethylfuran-3-one is CC1(C)OC(c2ccc(I)cc2)=CC1=O.
What is the InChIKey of 5-(4-iodophenyl)-2,2-dimethylfuran-3-one?
The InChIKey is OVNGJCLKZMRJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO2/c1-12(2)11(14)7-10(15-12)8-3-5-9(13)6-4-8/h3-7H,1-2H3.
What are the key properties of 5-(4-iodophenyl)-2,2-dimethylfuran-3-one?
5-(4-iodophenyl)-2,2-dimethylfuran-3-one has a molecular weight of 314.12 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodophenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 70252624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).