1-bromo-2-(bromomethyl)-4-methoxybutane

C6H12Br2O — CID 79445317

IUPAC1-bromo-2-(bromomethyl)-4-methoxybutane
SMILESCOCCC(CBr)CBr
InChIInChI=1S/C6H12Br2O/c1-9-3-2-6(4-7)5-8/h6H,2-5H2,1H3
InChIKeyGPERZCWOUDUOKL-UHFFFAOYSA-N
MW259.97 g/mol
LogP2.43
Rot. Bonds5

About 1-bromo-2-(bromomethyl)-4-methoxybutane

1-bromo-2-(bromomethyl)-4-methoxybutane (PubChem CID 79445317) has the molecular formula C6H12Br2O and a molecular weight of 259.97 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-4-methoxybutane.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-4-methoxybutane
PubChem CID79445317
Molecular FormulaC6H12Br2O
Molecular Weight259.97 g/mol
Exact Mass257.93
IUPAC Name1-bromo-2-(bromomethyl)-4-methoxybutane
SMILESCOCCC(CBr)CBr
InChIInChI=1S/C6H12Br2O/c1-9-3-2-6(4-7)5-8/h6H,2-5H2,1H3
InChIKeyGPERZCWOUDUOKL-UHFFFAOYSA-N
XLogP2.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.97
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-2-(bromomethyl)-4-methoxybutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-4-methoxybutane?
The IUPAC name of 1-bromo-2-(bromomethyl)-4-methoxybutane (CID 79445317) is 1-bromo-2-(bromomethyl)-4-methoxybutane.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-4-methoxybutane?
The canonical SMILES for 1-bromo-2-(bromomethyl)-4-methoxybutane is COCCC(CBr)CBr.
What is the InChIKey of 1-bromo-2-(bromomethyl)-4-methoxybutane?
The InChIKey is GPERZCWOUDUOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O/c1-9-3-2-6(4-7)5-8/h6H,2-5H2,1H3.
What are the key properties of 1-bromo-2-(bromomethyl)-4-methoxybutane?
1-bromo-2-(bromomethyl)-4-methoxybutane has a molecular weight of 259.97 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-4-methoxybutane is sourced from PubChem (CID 79445317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).