2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C11H21B2IO4 — CID 70830825

IUPAC2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(I)O2)OC1(C)C
InChIInChI=1S/C11H21B2IO4/c1-8(2)9(3,4)16-12(15-8)13-17-10(5,6)11(7,14)18-13/h1-7H3
InChIKeyDEELVPMHEHUKRU-UHFFFAOYSA-N
MW365.81 g/mol
LogP2.62
Rot. Bonds1

About 2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 70830825) has the molecular formula C11H21B2IO4 and a molecular weight of 365.81 g/mol. Its IUPAC name is 2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID70830825
Molecular FormulaC11H21B2IO4
Molecular Weight365.81 g/mol
Exact Mass366.07
IUPAC Name2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(I)O2)OC1(C)C
InChIInChI=1S/C11H21B2IO4/c1-8(2)9(3,4)16-12(15-8)13-17-10(5,6)11(7,14)18-13/h1-7H3
InChIKeyDEELVPMHEHUKRU-UHFFFAOYSA-N
XLogP2.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 70830825) is 2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(I)O2)OC1(C)C.
What is the InChIKey of 2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DEELVPMHEHUKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21B2IO4/c1-8(2)9(3,4)16-12(15-8)13-17-10(5,6)11(7,14)18-13/h1-7H3.
What are the key properties of 2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 365.81 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 70830825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).