1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane

C7H12Br4O2 — CID 12585580

IUPAC1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane
SMILESBrCC(Br)COCOCC(Br)CBr
InChIInChI=1S/C7H12Br4O2/c8-1-6(10)3-12-5-13-4-7(11)2-9/h6-7H,1-5H2
InChIKeyDUQWOWBBMLWHPB-UHFFFAOYSA-N
MW447.79 g/mol
LogP3.29
Rot. Bonds8

About 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane

1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane (PubChem CID 12585580) has the molecular formula C7H12Br4O2 and a molecular weight of 447.79 g/mol. Its IUPAC name is 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane.

Molecular Properties

Compound Name1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane
PubChem CID12585580
Molecular FormulaC7H12Br4O2
Molecular Weight447.79 g/mol
Exact Mass443.76
IUPAC Name1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane
SMILESBrCC(Br)COCOCC(Br)CBr
InChIInChI=1S/C7H12Br4O2/c8-1-6(10)3-12-5-13-4-7(11)2-9/h6-7H,1-5H2
InChIKeyDUQWOWBBMLWHPB-UHFFFAOYSA-N
XLogP3.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.79
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane 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 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane?
The IUPAC name of 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane (CID 12585580) is 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane.
What is the SMILES notation for 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane?
The canonical SMILES for 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane is BrCC(Br)COCOCC(Br)CBr.
What is the InChIKey of 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane?
The InChIKey is DUQWOWBBMLWHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br4O2/c8-1-6(10)3-12-5-13-4-7(11)2-9/h6-7H,1-5H2.
What are the key properties of 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane?
1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane has a molecular weight of 447.79 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-3-(2,3-dibromopropoxymethoxy)propane is sourced from PubChem (CID 12585580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).