2,2-dibromo-1-propoxypropane

C6H12Br2O — CID 87234864

IUPAC2,2-dibromo-1-propoxypropane
SMILESCCCOCC(C)(Br)Br
InChIInChI=1S/C6H12Br2O/c1-3-4-9-5-6(2,7)8/h3-5H2,1-2H3
InChIKeyNLIZJBSYURFHPZ-UHFFFAOYSA-N
MW259.97 g/mol
LogP2.92
Rot. Bonds4

About 2,2-dibromo-1-propoxypropane

2,2-dibromo-1-propoxypropane (PubChem CID 87234864) has the molecular formula C6H12Br2O and a molecular weight of 259.97 g/mol. Its IUPAC name is 2,2-dibromo-1-propoxypropane.

Molecular Properties

Compound Name2,2-dibromo-1-propoxypropane
PubChem CID87234864
Molecular FormulaC6H12Br2O
Molecular Weight259.97 g/mol
Exact Mass257.93
IUPAC Name2,2-dibromo-1-propoxypropane
SMILESCCCOCC(C)(Br)Br
InChIInChI=1S/C6H12Br2O/c1-3-4-9-5-6(2,7)8/h3-5H2,1-2H3
InChIKeyNLIZJBSYURFHPZ-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.97
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-propoxypropane
CID 91753628
1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propane-2,2-diol
CID 57214605
lanthanum;tris(2-methyl-1-propoxypropan-2-ol)
CID 87836481
2,2-dimethoxy-1-propoxypropane
CID 56997351
3-ethyl-3-(propoxymethyl)pentane
CID 21035931
1,1,1,3,3,3-hexafluoro-2-methyl-2-(propoxymethyl)propane
CID 20802182
ethane;propane;1-propoxypropane
CID 143757970
2-methyl-1-propoxypentan-2-ol
CID 80558596
2-methyl-2-[2-(2-propoxyethoxy)ethoxy]propane
CID 87735391
1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
2,2,3,3,4,4-hexafluoro-1-propoxypentane
CID 122536211
1,1,1-trifluoro-2,2,3,3-tetramethyl-4-propoxybutane
CID 142957389

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-propoxypropane?
The IUPAC name of 2,2-dibromo-1-propoxypropane (CID 87234864) is 2,2-dibromo-1-propoxypropane.
What is the SMILES notation for 2,2-dibromo-1-propoxypropane?
The canonical SMILES for 2,2-dibromo-1-propoxypropane is CCCOCC(C)(Br)Br.
What is the InChIKey of 2,2-dibromo-1-propoxypropane?
The InChIKey is NLIZJBSYURFHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O/c1-3-4-9-5-6(2,7)8/h3-5H2,1-2H3.
What are the key properties of 2,2-dibromo-1-propoxypropane?
2,2-dibromo-1-propoxypropane has a molecular weight of 259.97 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-propoxypropane is sourced from PubChem (CID 87234864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).