5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione

C12H8Cl2O2 — CID 70162180

IUPAC5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione
SMILESO=C1C=C(c2cc(Cl)ccc2Cl)CC(=O)C1
InChIInChI=1S/C12H8Cl2O2/c13-8-1-2-12(14)11(5-8)7-3-9(15)6-10(16)4-7/h1-3,5H,4,6H2
InChIKeyCRSCAMTUTXEVAM-UHFFFAOYSA-N
MW255.10 g/mol
LogP3.31
Rot. Bonds1

About 5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione

5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione (PubChem CID 70162180) has the molecular formula C12H8Cl2O2 and a molecular weight of 255.10 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione
PubChem CID70162180
Molecular FormulaC12H8Cl2O2
Molecular Weight255.10 g/mol
Exact Mass253.99
IUPAC Name5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione
SMILESO=C1C=C(c2cc(Cl)ccc2Cl)CC(=O)C1
InChIInChI=1S/C12H8Cl2O2/c13-8-1-2-12(14)11(5-8)7-3-9(15)6-10(16)4-7/h1-3,5H,4,6H2
InChIKeyCRSCAMTUTXEVAM-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione (CID 70162180) is 5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione is O=C1C=C(c2cc(Cl)ccc2Cl)CC(=O)C1.
What is the InChIKey of 5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione?
The InChIKey is CRSCAMTUTXEVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O2/c13-8-1-2-12(14)11(5-8)7-3-9(15)6-10(16)4-7/h1-3,5H,4,6H2.
What are the key properties of 5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione?
5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione has a molecular weight of 255.10 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 70162180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).