5-(3,4-dichlorophenyl)cyclohexane-1,3-dione

C12H10Cl2O2 — CID 599126

IUPAC5-(3,4-dichlorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H10Cl2O2/c13-11-2-1-7(5-12(11)14)8-3-9(15)6-10(16)4-8/h1-2,5,8H,3-4,6H2
InChIKeyRNSOWNAHAULUPX-UHFFFAOYSA-N
MW257.12 g/mol
LogP3.40
Rot. Bonds1

About 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione

5-(3,4-dichlorophenyl)cyclohexane-1,3-dione (PubChem CID 599126) has the molecular formula C12H10Cl2O2 and a molecular weight of 257.12 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)cyclohexane-1,3-dione
PubChem CID599126
Molecular FormulaC12H10Cl2O2
Molecular Weight257.12 g/mol
Exact Mass256.01
IUPAC Name5-(3,4-dichlorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H10Cl2O2/c13-11-2-1-7(5-12(11)14)8-3-9(15)6-10(16)4-8/h1-2,5,8H,3-4,6H2
InChIKeyRNSOWNAHAULUPX-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione (CID 599126) is 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione is O=C1CC(=O)CC(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione?
The InChIKey is RNSOWNAHAULUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O2/c13-11-2-1-7(5-12(11)14)8-3-9(15)6-10(16)4-8/h1-2,5,8H,3-4,6H2.
What are the key properties of 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione?
5-(3,4-dichlorophenyl)cyclohexane-1,3-dione has a molecular weight of 257.12 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 599126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).