5,6-dibromo-2-hydroxycyclohex-2-en-1-one

C6H6Br2O2 — CID 146178952

IUPAC5,6-dibromo-2-hydroxycyclohex-2-en-1-one
SMILESO=C1C(O)=CCC(Br)C1Br
InChIInChI=1S/C6H6Br2O2/c7-3-1-2-4(9)6(10)5(3)8/h2-3,5,9H,1H2
InChIKeyKNFPXLLVHCQQCB-UHFFFAOYSA-N
MW269.92 g/mol
LogP1.93
Rot. Bonds

About 5,6-dibromo-2-hydroxycyclohex-2-en-1-one

5,6-dibromo-2-hydroxycyclohex-2-en-1-one (PubChem CID 146178952) has the molecular formula C6H6Br2O2 and a molecular weight of 269.92 g/mol. Its IUPAC name is 5,6-dibromo-2-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5,6-dibromo-2-hydroxycyclohex-2-en-1-one
PubChem CID146178952
Molecular FormulaC6H6Br2O2
Molecular Weight269.92 g/mol
Exact Mass267.87
IUPAC Name5,6-dibromo-2-hydroxycyclohex-2-en-1-one
SMILESO=C1C(O)=CCC(Br)C1Br
InChIInChI=1S/C6H6Br2O2/c7-3-1-2-4(9)6(10)5(3)8/h2-3,5,9H,1H2
InChIKeyKNFPXLLVHCQQCB-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.92
LogP ≤ 51.93
H-Bond Donors ≤ 51
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 5,6-dibromo-2-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5,6-dibromo-2-hydroxycyclohex-2-en-1-one (CID 146178952) is 5,6-dibromo-2-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5,6-dibromo-2-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5,6-dibromo-2-hydroxycyclohex-2-en-1-one is O=C1C(O)=CCC(Br)C1Br.
What is the InChIKey of 5,6-dibromo-2-hydroxycyclohex-2-en-1-one?
The InChIKey is KNFPXLLVHCQQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Br2O2/c7-3-1-2-4(9)6(10)5(3)8/h2-3,5,9H,1H2.
What are the key properties of 5,6-dibromo-2-hydroxycyclohex-2-en-1-one?
5,6-dibromo-2-hydroxycyclohex-2-en-1-one has a molecular weight of 269.92 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 146178952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).