tert-butyl (2,6-diiodo-4-methylphenyl) carbonate

C12H14I2O3 — CID 171737175

IUPACtert-butyl (2,6-diiodo-4-methylphenyl) carbonate
SMILESCc1cc(I)c(OC(=O)OC(C)(C)C)c(I)c1
InChIInChI=1S/C12H14I2O3/c1-7-5-8(13)10(9(14)6-7)16-11(15)17-12(2,3)4/h5-6H,1-4H3
InChIKeyPORWQUFSPKWKBS-UHFFFAOYSA-N
MW460.05 g/mol
LogP4.52
Rot. Bonds1

About tert-butyl (2,6-diiodo-4-methylphenyl) carbonate

tert-butyl (2,6-diiodo-4-methylphenyl) carbonate (PubChem CID 171737175) has the molecular formula C12H14I2O3 and a molecular weight of 460.05 g/mol. Its IUPAC name is tert-butyl (2,6-diiodo-4-methylphenyl) carbonate.

Molecular Properties

Compound Nametert-butyl (2,6-diiodo-4-methylphenyl) carbonate
PubChem CID171737175
Molecular FormulaC12H14I2O3
Molecular Weight460.05 g/mol
Exact Mass459.90
IUPAC Nametert-butyl (2,6-diiodo-4-methylphenyl) carbonate
SMILESCc1cc(I)c(OC(=O)OC(C)(C)C)c(I)c1
InChIInChI=1S/C12H14I2O3/c1-7-5-8(13)10(9(14)6-7)16-11(15)17-12(2,3)4/h5-6H,1-4H3
InChIKeyPORWQUFSPKWKBS-UHFFFAOYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.05
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2,6-diiodo-4-methylphenyl) carbonate?
The IUPAC name of tert-butyl (2,6-diiodo-4-methylphenyl) carbonate (CID 171737175) is tert-butyl (2,6-diiodo-4-methylphenyl) carbonate.
What is the SMILES notation for tert-butyl (2,6-diiodo-4-methylphenyl) carbonate?
The canonical SMILES for tert-butyl (2,6-diiodo-4-methylphenyl) carbonate is Cc1cc(I)c(OC(=O)OC(C)(C)C)c(I)c1.
What is the InChIKey of tert-butyl (2,6-diiodo-4-methylphenyl) carbonate?
The InChIKey is PORWQUFSPKWKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14I2O3/c1-7-5-8(13)10(9(14)6-7)16-11(15)17-12(2,3)4/h5-6H,1-4H3.
What are the key properties of tert-butyl (2,6-diiodo-4-methylphenyl) carbonate?
tert-butyl (2,6-diiodo-4-methylphenyl) carbonate has a molecular weight of 460.05 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2,6-diiodo-4-methylphenyl) carbonate is sourced from PubChem (CID 171737175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).