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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Related Compounds

5-(3,4-dichlorophenyl)cyclohexane-1,3-dione
CID 599126
4-(3-chloro-4-methoxyphenyl)-1-methylpiperidine
CID 156561113
4-(3-bromo-4-methoxyphenyl)piperidine-2,6-dione
CID 63156689
4-(3-chloro-4-methoxyphenyl)-3-(2-methylpropyl)piperidine-2,6-dione
CID 79309843
2-(3-chloro-4-methoxyphenyl)-6-methyl-2,3-dihydrochromen-4-one
CID 114673668
1-[2-(3-chloro-4-methoxyphenyl)cyclopropyl]ethanamine
CID 65022463
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)piperidine-2,6-dione
CID 50774121
4-amino-1-tert-butyl-5-(3-chloro-4-methoxyphenyl)pyrrolidin-2-one
CID 65021842
3-(3-chloro-4-methoxyanilino)pyrrolidine-2,5-dione
CID 43637753
4-(3-chloro-4-methoxyphenyl)-5-iminoimidazolidin-2-one
CID 138389292
5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione
CID 81340636
5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione
CID 70907539

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).