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

C13H11BrO5 — CID 168598408

IUPAC5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(O)cc2Br)C(=O)O1
InChIInChI=1S/C13H11BrO5/c1-13(2)18-11(16)9(12(17)19-13)5-7-3-4-8(15)6-10(7)14/h3-6,15H,1-2H3
InChIKeyYGYVLDFNMHBKEZ-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.37
Rot. Bonds1

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

5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598408) has the molecular formula C13H11BrO5 and a molecular weight of 327.13 g/mol. Its IUPAC name is 5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598408
Molecular FormulaC13H11BrO5
Molecular Weight327.13 g/mol
Exact Mass325.98
IUPAC Name5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(O)cc2Br)C(=O)O1
InChIInChI=1S/C13H11BrO5/c1-13(2)18-11(16)9(12(17)19-13)5-7-3-4-8(15)6-10(7)14/h3-6,15H,1-2H3
InChIKeyYGYVLDFNMHBKEZ-UHFFFAOYSA-N
XLogP2.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598408) is 5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(O)cc2Br)C(=O)O1.
What is the InChIKey of 5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YGYVLDFNMHBKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO5/c1-13(2)18-11(16)9(12(17)19-13)5-7-3-4-8(15)6-10(7)14/h3-6,15H,1-2H3.
What are the key properties of 5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 327.13 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).