3,4-dibromohexane-2,5-dione

C6H8Br2O2 — CID 87317184

IUPAC3,4-dibromohexane-2,5-dione
SMILESCC(=O)C(Br)C(Br)C(C)=O
InChIInChI=1S/C6H8Br2O2/c1-3(9)5(7)6(8)4(2)10/h5-6H,1-2H3
InChIKeyCWSCJKDJTVWUMD-UHFFFAOYSA-N
MW271.94 g/mol
LogP1.69
Rot. Bonds3

About 3,4-dibromohexane-2,5-dione

3,4-dibromohexane-2,5-dione (PubChem CID 87317184) has the molecular formula C6H8Br2O2 and a molecular weight of 271.94 g/mol. Its IUPAC name is 3,4-dibromohexane-2,5-dione.

Molecular Properties

Compound Name3,4-dibromohexane-2,5-dione
PubChem CID87317184
Molecular FormulaC6H8Br2O2
Molecular Weight271.94 g/mol
Exact Mass269.89
IUPAC Name3,4-dibromohexane-2,5-dione
SMILESCC(=O)C(Br)C(Br)C(C)=O
InChIInChI=1S/C6H8Br2O2/c1-3(9)5(7)6(8)4(2)10/h5-6H,1-2H3
InChIKeyCWSCJKDJTVWUMD-UHFFFAOYSA-N
XLogP1.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.94
LogP ≤ 51.69
H-Bond Donors ≤ 50
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 3,4-dibromohexane-2,5-dione?
The IUPAC name of 3,4-dibromohexane-2,5-dione (CID 87317184) is 3,4-dibromohexane-2,5-dione.
What is the SMILES notation for 3,4-dibromohexane-2,5-dione?
The canonical SMILES for 3,4-dibromohexane-2,5-dione is CC(=O)C(Br)C(Br)C(C)=O.
What is the InChIKey of 3,4-dibromohexane-2,5-dione?
The InChIKey is CWSCJKDJTVWUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2O2/c1-3(9)5(7)6(8)4(2)10/h5-6H,1-2H3.
What are the key properties of 3,4-dibromohexane-2,5-dione?
3,4-dibromohexane-2,5-dione has a molecular weight of 271.94 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromohexane-2,5-dione is sourced from PubChem (CID 87317184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).