5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione

C15H17BrO2 — CID 71410239

IUPAC5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cc(Br)c(C2CC(=O)CC(=O)C2)c(C)c1C
InChIInChI=1S/C15H17BrO2/c1-8-4-14(16)15(10(3)9(8)2)11-5-12(17)7-13(18)6-11/h4,11H,5-7H2,1-3H3
InChIKeyOQSHLTZKWBJXCH-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.78
Rot. Bonds1

About 5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione

5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 71410239) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is 5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID71410239
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cc(Br)c(C2CC(=O)CC(=O)C2)c(C)c1C
InChIInChI=1S/C15H17BrO2/c1-8-4-14(16)15(10(3)9(8)2)11-5-12(17)7-13(18)6-11/h4,11H,5-7H2,1-3H3
InChIKeyOQSHLTZKWBJXCH-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.78
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-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione (CID 71410239) is 5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione is Cc1cc(Br)c(C2CC(=O)CC(=O)C2)c(C)c1C.
What is the InChIKey of 5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is OQSHLTZKWBJXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-8-4-14(16)15(10(3)9(8)2)11-5-12(17)7-13(18)6-11/h4,11H,5-7H2,1-3H3.
What are the key properties of 5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione?
5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 309.20 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2,3,4-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 71410239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).