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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Related Compounds

(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
CID 1107516
5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one
CID 64541449
4-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 2955307
(4S)-6,7-dimethoxy-4-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 129406280
3-(2,4,5-trimethoxyphenyl)cyclohexan-1-one
CID 83554775
5-(2-bromo-4,5-dimethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 82997070
2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane
CID 101064057
5-(3-chloro-4-methoxyphenyl)cyclohexane-1,3-dione
CID 81340530
(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184854
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
(2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride
CID 171196222
3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114229317

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).