(1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate

C7H12BrIO3 — CID 87089777

IUPAC(1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate
SMILESCC(C)OC(=O)OC(C)(I)CBr
InChIInChI=1S/C7H12BrIO3/c1-5(2)11-6(10)12-7(3,9)4-8/h5H,4H2,1-3H3
InChIKeyPVOWUFGXBAZCBH-UHFFFAOYSA-N
MW350.98 g/mol
LogP3.09
Rot. Bonds3

About (1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate

(1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate (PubChem CID 87089777) has the molecular formula C7H12BrIO3 and a molecular weight of 350.98 g/mol. Its IUPAC name is (1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate.

Molecular Properties

Compound Name(1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate
PubChem CID87089777
Molecular FormulaC7H12BrIO3
Molecular Weight350.98 g/mol
Exact Mass349.90
IUPAC Name(1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate
SMILESCC(C)OC(=O)OC(C)(I)CBr
InChIInChI=1S/C7H12BrIO3/c1-5(2)11-6(10)12-7(3,9)4-8/h5H,4H2,1-3H3
InChIKeyPVOWUFGXBAZCBH-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.98
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate?
The IUPAC name of (1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate (CID 87089777) is (1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate.
What is the SMILES notation for (1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate?
The canonical SMILES for (1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate is CC(C)OC(=O)OC(C)(I)CBr.
What is the InChIKey of (1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate?
The InChIKey is PVOWUFGXBAZCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrIO3/c1-5(2)11-6(10)12-7(3,9)4-8/h5H,4H2,1-3H3.
What are the key properties of (1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate?
(1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate has a molecular weight of 350.98 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate is sourced from PubChem (CID 87089777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).