1,6-dibromohexane-3,4-diol

C6H12Br2O2 — CID 13005397

IUPAC1,6-dibromohexane-3,4-diol
SMILESOC(CCBr)C(O)CCBr
InChIInChI=1S/C6H12Br2O2/c7-3-1-5(9)6(10)2-4-8/h5-6,9-10H,1-4H2
InChIKeyVESNAWIGXOGYES-UHFFFAOYSA-N
MW275.97 g/mol
LogP1.28
Rot. Bonds5

About 1,6-dibromohexane-3,4-diol

1,6-dibromohexane-3,4-diol (PubChem CID 13005397) has the molecular formula C6H12Br2O2 and a molecular weight of 275.97 g/mol. Its IUPAC name is 1,6-dibromohexane-3,4-diol.

Molecular Properties

Compound Name1,6-dibromohexane-3,4-diol
PubChem CID13005397
Molecular FormulaC6H12Br2O2
Molecular Weight275.97 g/mol
Exact Mass273.92
IUPAC Name1,6-dibromohexane-3,4-diol
SMILESOC(CCBr)C(O)CCBr
InChIInChI=1S/C6H12Br2O2/c7-3-1-5(9)6(10)2-4-8/h5-6,9-10H,1-4H2
InChIKeyVESNAWIGXOGYES-UHFFFAOYSA-N
XLogP1.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.97
LogP ≤ 51.28
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 1,6-dibromohexane-3,4-diol?
The IUPAC name of 1,6-dibromohexane-3,4-diol (CID 13005397) is 1,6-dibromohexane-3,4-diol.
What is the SMILES notation for 1,6-dibromohexane-3,4-diol?
The canonical SMILES for 1,6-dibromohexane-3,4-diol is OC(CCBr)C(O)CCBr.
What is the InChIKey of 1,6-dibromohexane-3,4-diol?
The InChIKey is VESNAWIGXOGYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O2/c7-3-1-5(9)6(10)2-4-8/h5-6,9-10H,1-4H2.
What are the key properties of 1,6-dibromohexane-3,4-diol?
1,6-dibromohexane-3,4-diol has a molecular weight of 275.97 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibromohexane-3,4-diol is sourced from PubChem (CID 13005397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).