5,5-dibromocyclohex-2-ene-1,4-dione

C6H4Br2O2 — CID 57262694

IUPAC5,5-dibromocyclohex-2-ene-1,4-dione
SMILESO=C1C=CC(=O)C(Br)(Br)C1
InChIInChI=1S/C6H4Br2O2/c7-6(8)3-4(9)1-2-5(6)10/h1-2H,3H2
InChIKeyFHCGYEXIOGIDEC-UHFFFAOYSA-N
MW267.90 g/mol
LogP1.57
Rot. Bonds

About 5,5-dibromocyclohex-2-ene-1,4-dione

5,5-dibromocyclohex-2-ene-1,4-dione (PubChem CID 57262694) has the molecular formula C6H4Br2O2 and a molecular weight of 267.90 g/mol. Its IUPAC name is 5,5-dibromocyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5,5-dibromocyclohex-2-ene-1,4-dione
PubChem CID57262694
Molecular FormulaC6H4Br2O2
Molecular Weight267.90 g/mol
Exact Mass265.86
IUPAC Name5,5-dibromocyclohex-2-ene-1,4-dione
SMILESO=C1C=CC(=O)C(Br)(Br)C1
InChIInChI=1S/C6H4Br2O2/c7-6(8)3-4(9)1-2-5(6)10/h1-2H,3H2
InChIKeyFHCGYEXIOGIDEC-UHFFFAOYSA-N
XLogP1.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.90
LogP ≤ 51.57
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 5,5-dibromocyclohex-2-ene-1,4-dione?
The IUPAC name of 5,5-dibromocyclohex-2-ene-1,4-dione (CID 57262694) is 5,5-dibromocyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5,5-dibromocyclohex-2-ene-1,4-dione?
The canonical SMILES for 5,5-dibromocyclohex-2-ene-1,4-dione is O=C1C=CC(=O)C(Br)(Br)C1.
What is the InChIKey of 5,5-dibromocyclohex-2-ene-1,4-dione?
The InChIKey is FHCGYEXIOGIDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2O2/c7-6(8)3-4(9)1-2-5(6)10/h1-2H,3H2.
What are the key properties of 5,5-dibromocyclohex-2-ene-1,4-dione?
5,5-dibromocyclohex-2-ene-1,4-dione has a molecular weight of 267.90 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromocyclohex-2-ene-1,4-dione is sourced from PubChem (CID 57262694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).