[3-bromo-2-(bromomethyl)propyl] acetate

C6H10Br2O2 — CID 14664196

IUPAC[3-bromo-2-(bromomethyl)propyl] acetate
SMILESCC(=O)OCC(CBr)CBr
InChIInChI=1S/C6H10Br2O2/c1-5(9)10-4-6(2-7)3-8/h6H,2-4H2,1H3
InChIKeyJXJRUBZWIWQFFC-UHFFFAOYSA-N
MW273.95 g/mol
LogP1.96
Rot. Bonds4

About [3-bromo-2-(bromomethyl)propyl] acetate

[3-bromo-2-(bromomethyl)propyl] acetate (PubChem CID 14664196) has the molecular formula C6H10Br2O2 and a molecular weight of 273.95 g/mol. Its IUPAC name is [3-bromo-2-(bromomethyl)propyl] acetate.

Molecular Properties

Compound Name[3-bromo-2-(bromomethyl)propyl] acetate
PubChem CID14664196
Molecular FormulaC6H10Br2O2
Molecular Weight273.95 g/mol
Exact Mass271.90
IUPAC Name[3-bromo-2-(bromomethyl)propyl] acetate
SMILESCC(=O)OCC(CBr)CBr
InChIInChI=1S/C6H10Br2O2/c1-5(9)10-4-6(2-7)3-8/h6H,2-4H2,1H3
InChIKeyJXJRUBZWIWQFFC-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.95
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-(bromomethyl)propyl] acetate?
The IUPAC name of [3-bromo-2-(bromomethyl)propyl] acetate (CID 14664196) is [3-bromo-2-(bromomethyl)propyl] acetate.
What is the SMILES notation for [3-bromo-2-(bromomethyl)propyl] acetate?
The canonical SMILES for [3-bromo-2-(bromomethyl)propyl] acetate is CC(=O)OCC(CBr)CBr.
What is the InChIKey of [3-bromo-2-(bromomethyl)propyl] acetate?
The InChIKey is JXJRUBZWIWQFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Br2O2/c1-5(9)10-4-6(2-7)3-8/h6H,2-4H2,1H3.
What are the key properties of [3-bromo-2-(bromomethyl)propyl] acetate?
[3-bromo-2-(bromomethyl)propyl] acetate has a molecular weight of 273.95 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(bromomethyl)propyl] acetate is sourced from PubChem (CID 14664196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).