5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H11BrO6 — CID 168598901

IUPAC5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(Br)c(O)c2O)C(=O)O1
InChIInChI=1S/C13H11BrO6/c1-13(2)19-11(17)7(12(18)20-13)5-6-3-4-8(14)10(16)9(6)15/h3-5,15-16H,1-2H3
InChIKeyMYMIHJUFLAOUOJ-UHFFFAOYSA-N
MW343.13 g/mol
LogP2.08
Rot. Bonds1

About 5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598901) has the molecular formula C13H11BrO6 and a molecular weight of 343.13 g/mol. Its IUPAC name is 5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598901
Molecular FormulaC13H11BrO6
Molecular Weight343.13 g/mol
Exact Mass341.97
IUPAC Name5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(Br)c(O)c2O)C(=O)O1
InChIInChI=1S/C13H11BrO6/c1-13(2)19-11(17)7(12(18)20-13)5-6-3-4-8(14)10(16)9(6)15/h3-5,15-16H,1-2H3
InChIKeyMYMIHJUFLAOUOJ-UHFFFAOYSA-N
XLogP2.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598408
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600320
5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599536
5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600238
5-[(2,4-dibromo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598966
5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599031
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid
CID 168598473
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylbenzoic acid
CID 168599189
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid
CID 168599872
5-[[2-(4-hydroxyphenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597795
5-[[2-bromo-3-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598511
5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598325

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598901) is 5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(Br)c(O)c2O)C(=O)O1.
What is the InChIKey of 5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MYMIHJUFLAOUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO6/c1-13(2)19-11(17)7(12(18)20-13)5-6-3-4-8(14)10(16)9(6)15/h3-5,15-16H,1-2H3.
What are the key properties of 5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 343.13 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).