2,6-diiodo-4-(1-iodopropan-2-yl)phenol

C9H9I3O — CID 170052674

IUPAC2,6-diiodo-4-(1-iodopropan-2-yl)phenol
SMILESCC(CI)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C9H9I3O/c1-5(4-10)6-2-7(11)9(13)8(12)3-6/h2-3,5,13H,4H2,1H3
InChIKeyLYMFJBSETUILIW-UHFFFAOYSA-N
MW513.88 g/mol
LogP4.14
Rot. Bonds2

About 2,6-diiodo-4-(1-iodopropan-2-yl)phenol

2,6-diiodo-4-(1-iodopropan-2-yl)phenol (PubChem CID 170052674) has the molecular formula C9H9I3O and a molecular weight of 513.88 g/mol. Its IUPAC name is 2,6-diiodo-4-(1-iodopropan-2-yl)phenol.

Molecular Properties

Compound Name2,6-diiodo-4-(1-iodopropan-2-yl)phenol
PubChem CID170052674
Molecular FormulaC9H9I3O
Molecular Weight513.88 g/mol
Exact Mass513.78
IUPAC Name2,6-diiodo-4-(1-iodopropan-2-yl)phenol
SMILESCC(CI)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C9H9I3O/c1-5(4-10)6-2-7(11)9(13)8(12)3-6/h2-3,5,13H,4H2,1H3
InChIKeyLYMFJBSETUILIW-UHFFFAOYSA-N
XLogP4.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.88
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-(1-iodopropan-2-yl)phenol?
The IUPAC name of 2,6-diiodo-4-(1-iodopropan-2-yl)phenol (CID 170052674) is 2,6-diiodo-4-(1-iodopropan-2-yl)phenol.
What is the SMILES notation for 2,6-diiodo-4-(1-iodopropan-2-yl)phenol?
The canonical SMILES for 2,6-diiodo-4-(1-iodopropan-2-yl)phenol is CC(CI)c1cc(I)c(O)c(I)c1.
What is the InChIKey of 2,6-diiodo-4-(1-iodopropan-2-yl)phenol?
The InChIKey is LYMFJBSETUILIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I3O/c1-5(4-10)6-2-7(11)9(13)8(12)3-6/h2-3,5,13H,4H2,1H3.
What are the key properties of 2,6-diiodo-4-(1-iodopropan-2-yl)phenol?
2,6-diiodo-4-(1-iodopropan-2-yl)phenol has a molecular weight of 513.88 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-(1-iodopropan-2-yl)phenol is sourced from PubChem (CID 170052674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).