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

C14H15BrO4 — CID 81340636

IUPAC5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione
SMILESCOc1cc(Br)c(C2CC(=O)CC(=O)C2)cc1OC
InChIInChI=1S/C14H15BrO4/c1-18-13-6-11(12(15)7-14(13)19-2)8-3-9(16)5-10(17)4-8/h6-8H,3-5H2,1-2H3
InChIKeyZFJCLXQCNBMPHH-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.87
Rot. Bonds3

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

5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione (PubChem CID 81340636) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is 5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione
PubChem CID81340636
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione
SMILESCOc1cc(Br)c(C2CC(=O)CC(=O)C2)cc1OC
InChIInChI=1S/C14H15BrO4/c1-18-13-6-11(12(15)7-14(13)19-2)8-3-9(16)5-10(17)4-8/h6-8H,3-5H2,1-2H3
InChIKeyZFJCLXQCNBMPHH-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione (CID 81340636) is 5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione is COc1cc(Br)c(C2CC(=O)CC(=O)C2)cc1OC.
What is the InChIKey of 5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione?
The InChIKey is ZFJCLXQCNBMPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-18-13-6-11(12(15)7-14(13)19-2)8-3-9(16)5-10(17)4-8/h6-8H,3-5H2,1-2H3.
What are the key properties of 5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione?
5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione has a molecular weight of 327.17 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 81340636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).