2-bromo-1,3-dimethoxypropane

C5H11BrO2 — CID 13275402

IUPAC2-bromo-1,3-dimethoxypropane
SMILESCOCC(Br)COC
InChIInChI=1S/C5H11BrO2/c1-7-3-5(6)4-8-2/h5H,3-4H2,1-2H3
InChIKeyIATIPDVXXMRIGE-UHFFFAOYSA-N
MW183.04 g/mol
LogP1.04
Rot. Bonds4

About 2-bromo-1,3-dimethoxypropane

2-bromo-1,3-dimethoxypropane (PubChem CID 13275402) has the molecular formula C5H11BrO2 and a molecular weight of 183.04 g/mol. Its IUPAC name is 2-bromo-1,3-dimethoxypropane.

Molecular Properties

Compound Name2-bromo-1,3-dimethoxypropane
PubChem CID13275402
Molecular FormulaC5H11BrO2
Molecular Weight183.04 g/mol
Exact Mass181.99
IUPAC Name2-bromo-1,3-dimethoxypropane
SMILESCOCC(Br)COC
InChIInChI=1S/C5H11BrO2/c1-7-3-5(6)4-8-2/h5H,3-4H2,1-2H3
InChIKeyIATIPDVXXMRIGE-UHFFFAOYSA-N
XLogP1.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.04
LogP ≤ 51.04
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 2-bromo-1,3-dimethoxypropane?
The IUPAC name of 2-bromo-1,3-dimethoxypropane (CID 13275402) is 2-bromo-1,3-dimethoxypropane.
What is the SMILES notation for 2-bromo-1,3-dimethoxypropane?
The canonical SMILES for 2-bromo-1,3-dimethoxypropane is COCC(Br)COC.
What is the InChIKey of 2-bromo-1,3-dimethoxypropane?
The InChIKey is IATIPDVXXMRIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO2/c1-7-3-5(6)4-8-2/h5H,3-4H2,1-2H3.
What are the key properties of 2-bromo-1,3-dimethoxypropane?
2-bromo-1,3-dimethoxypropane has a molecular weight of 183.04 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dimethoxypropane is sourced from PubChem (CID 13275402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).