5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione

C13H13ClO3 — CID 81340530

IUPAC5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione
SMILESCOc1ccc(C2CC(=O)CC(=O)C2)cc1Cl
InChIInChI=1S/C13H13ClO3/c1-17-13-3-2-8(6-12(13)14)9-4-10(15)7-11(16)5-9/h2-3,6,9H,4-5,7H2,1H3
InChIKeyQKJUNZJKHQSNMJ-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.75
Rot. Bonds2

About 5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione

5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione (PubChem CID 81340530) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione
PubChem CID81340530
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione
SMILESCOc1ccc(C2CC(=O)CC(=O)C2)cc1Cl
InChIInChI=1S/C13H13ClO3/c1-17-13-3-2-8(6-12(13)14)9-4-10(15)7-11(16)5-9/h2-3,6,9H,4-5,7H2,1H3
InChIKeyQKJUNZJKHQSNMJ-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.75
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 5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione (CID 81340530) is 5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione is COc1ccc(C2CC(=O)CC(=O)C2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione?
The InChIKey is QKJUNZJKHQSNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-17-13-3-2-8(6-12(13)14)9-4-10(15)7-11(16)5-9/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione?
5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione has a molecular weight of 252.70 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 81340530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).