2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione

C14H13ClO3 — CID 2806102

IUPAC2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C14H13ClO3/c1-8(16)14-12(17)6-10(7-13(14)18)9-2-4-11(15)5-3-9/h2-5,10,14H,6-7H2,1H3
InChIKeyKDOCVXNHAYWJIJ-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.56
Rot. Bonds2

About 2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione

2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione (PubChem CID 2806102) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione
PubChem CID2806102
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Name2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C14H13ClO3/c1-8(16)14-12(17)6-10(7-13(14)18)9-2-4-11(15)5-3-9/h2-5,10,14H,6-7H2,1H3
InChIKeyKDOCVXNHAYWJIJ-UHFFFAOYSA-N
XLogP2.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione (CID 2806102) is 2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione is CC(=O)C1C(=O)CC(c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione?
The InChIKey is KDOCVXNHAYWJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3/c1-8(16)14-12(17)6-10(7-13(14)18)9-2-4-11(15)5-3-9/h2-5,10,14H,6-7H2,1H3.
What are the key properties of 2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione?
2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione has a molecular weight of 264.71 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(4-chlorophenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 2806102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).