1,3-dibromo-1,3-dichlorohexane-2,4-diol

C6H10Br2Cl2O2 — CID 57108835

IUPAC1,3-dibromo-1,3-dichlorohexane-2,4-diol
SMILESCCC(O)C(Cl)(Br)C(O)C(Cl)Br
InChIInChI=1S/C6H10Br2Cl2O2/c1-2-3(11)6(8,10)4(12)5(7)9/h3-5,11-12H,2H2,1H3
InChIKeyIUCJIPZREHXLPU-UHFFFAOYSA-N
MW344.86 g/mol
LogP2.41
Rot. Bonds4

About 1,3-dibromo-1,3-dichlorohexane-2,4-diol

1,3-dibromo-1,3-dichlorohexane-2,4-diol (PubChem CID 57108835) has the molecular formula C6H10Br2Cl2O2 and a molecular weight of 344.86 g/mol. Its IUPAC name is 1,3-dibromo-1,3-dichlorohexane-2,4-diol.

Molecular Properties

Compound Name1,3-dibromo-1,3-dichlorohexane-2,4-diol
PubChem CID57108835
Molecular FormulaC6H10Br2Cl2O2
Molecular Weight344.86 g/mol
Exact Mass341.84
IUPAC Name1,3-dibromo-1,3-dichlorohexane-2,4-diol
SMILESCCC(O)C(Cl)(Br)C(O)C(Cl)Br
InChIInChI=1S/C6H10Br2Cl2O2/c1-2-3(11)6(8,10)4(12)5(7)9/h3-5,11-12H,2H2,1H3
InChIKeyIUCJIPZREHXLPU-UHFFFAOYSA-N
XLogP2.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 1,3-dibromo-1,3-dichlorohexane-2,4-diol?
The IUPAC name of 1,3-dibromo-1,3-dichlorohexane-2,4-diol (CID 57108835) is 1,3-dibromo-1,3-dichlorohexane-2,4-diol.
What is the SMILES notation for 1,3-dibromo-1,3-dichlorohexane-2,4-diol?
The canonical SMILES for 1,3-dibromo-1,3-dichlorohexane-2,4-diol is CCC(O)C(Cl)(Br)C(O)C(Cl)Br.
What is the InChIKey of 1,3-dibromo-1,3-dichlorohexane-2,4-diol?
The InChIKey is IUCJIPZREHXLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Br2Cl2O2/c1-2-3(11)6(8,10)4(12)5(7)9/h3-5,11-12H,2H2,1H3.
What are the key properties of 1,3-dibromo-1,3-dichlorohexane-2,4-diol?
1,3-dibromo-1,3-dichlorohexane-2,4-diol has a molecular weight of 344.86 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-1,3-dichlorohexane-2,4-diol is sourced from PubChem (CID 57108835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).