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

C6H4Cl2O2 — CID 57145683

IUPAC5,5-dichlorocyclohex-2-ene-1,4-dione
SMILESO=C1C=CC(=O)C(Cl)(Cl)C1
InChIInChI=1S/C6H4Cl2O2/c7-6(8)3-4(9)1-2-5(6)10/h1-2H,3H2
InChIKeySZRJVABHAGTXCH-UHFFFAOYSA-N
MW179.00 g/mol
LogP1.26
Rot. Bonds

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

5,5-dichlorocyclohex-2-ene-1,4-dione (PubChem CID 57145683) has the molecular formula C6H4Cl2O2 and a molecular weight of 179.00 g/mol. Its IUPAC name is 5,5-dichlorocyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5,5-dichlorocyclohex-2-ene-1,4-dione
PubChem CID57145683
Molecular FormulaC6H4Cl2O2
Molecular Weight179.00 g/mol
Exact Mass177.96
IUPAC Name5,5-dichlorocyclohex-2-ene-1,4-dione
SMILESO=C1C=CC(=O)C(Cl)(Cl)C1
InChIInChI=1S/C6H4Cl2O2/c7-6(8)3-4(9)1-2-5(6)10/h1-2H,3H2
InChIKeySZRJVABHAGTXCH-UHFFFAOYSA-N
XLogP1.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.00
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5,5-dibromocyclohex-2-ene-1,4-dione
CID 57262694
5,5-di(propan-2-yl)cyclohex-2-ene-1,4-dione
CID 174494735
6,6-dimethylcyclohept-2-ene-1,4-dione
CID 70336025
5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione
CID 57158792
5,5-dioctylcyclohex-2-ene-1,4-dione
CID 70495824
5-phenyl-5-propan-2-ylcyclohex-2-ene-1,4-dione
CID 67855248
4,6,6-trichlorocyclohexa-2,4-dien-1-one
CID 71331772
3,3-dimethyl-7H-oxathiepin-4-one
CID 86170422
1-oxaspiro[2.4]hept-4-en-6-one
CID 87510958
5-hydroxy-5-methylcyclohex-2-en-1-one
CID 89287800
(2R,3R)-2-methyl-2-trimethylsilyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507304
spiro[4.5]dec-3-en-2-one;hydrochloride
CID 20548247

Frequently Asked Questions

What is the IUPAC name of 5,5-dichlorocyclohex-2-ene-1,4-dione?
The IUPAC name of 5,5-dichlorocyclohex-2-ene-1,4-dione (CID 57145683) is 5,5-dichlorocyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5,5-dichlorocyclohex-2-ene-1,4-dione?
The canonical SMILES for 5,5-dichlorocyclohex-2-ene-1,4-dione is O=C1C=CC(=O)C(Cl)(Cl)C1.
What is the InChIKey of 5,5-dichlorocyclohex-2-ene-1,4-dione?
The InChIKey is SZRJVABHAGTXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O2/c7-6(8)3-4(9)1-2-5(6)10/h1-2H,3H2.
What are the key properties of 5,5-dichlorocyclohex-2-ene-1,4-dione?
5,5-dichlorocyclohex-2-ene-1,4-dione has a molecular weight of 179.00 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichlorocyclohex-2-ene-1,4-dione is sourced from PubChem (CID 57145683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).