methyl 4-iodo-2,5-dimethylfuran-3-carboxylate

C8H9IO3 — CID 79016599

IUPACmethyl 4-iodo-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1I
InChIInChI=1S/C8H9IO3/c1-4-6(8(10)11-3)7(9)5(2)12-4/h1-3H3
InChIKeyVABGVGUVJYSGDF-UHFFFAOYSA-N
MW280.06 g/mol
LogP2.29
Rot. Bonds1

About methyl 4-iodo-2,5-dimethylfuran-3-carboxylate

methyl 4-iodo-2,5-dimethylfuran-3-carboxylate (PubChem CID 79016599) has the molecular formula C8H9IO3 and a molecular weight of 280.06 g/mol. Its IUPAC name is methyl 4-iodo-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-2,5-dimethylfuran-3-carboxylate
PubChem CID79016599
Molecular FormulaC8H9IO3
Molecular Weight280.06 g/mol
Exact Mass279.96
IUPAC Namemethyl 4-iodo-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1I
InChIInChI=1S/C8H9IO3/c1-4-6(8(10)11-3)7(9)5(2)12-4/h1-3H3
InChIKeyVABGVGUVJYSGDF-UHFFFAOYSA-N
XLogP2.29
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 52.29
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 methyl 4-iodo-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 4-iodo-2,5-dimethylfuran-3-carboxylate (CID 79016599) is methyl 4-iodo-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-iodo-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 4-iodo-2,5-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1I.
What is the InChIKey of methyl 4-iodo-2,5-dimethylfuran-3-carboxylate?
The InChIKey is VABGVGUVJYSGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO3/c1-4-6(8(10)11-3)7(9)5(2)12-4/h1-3H3.
What are the key properties of methyl 4-iodo-2,5-dimethylfuran-3-carboxylate?
methyl 4-iodo-2,5-dimethylfuran-3-carboxylate has a molecular weight of 280.06 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 79016599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).