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

C16H13BrN2O4 — CID 168597907

IUPAC5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-n3ccnc3)c(Br)c2)C(=O)O1
InChIInChI=1S/C16H13BrN2O4/c1-16(2)22-14(20)11(15(21)23-16)7-10-3-4-13(12(17)8-10)19-6-5-18-9-19/h3-9H,1-2H3
InChIKeyUJRGRIZKVXQNLR-UHFFFAOYSA-N
MW377.19 g/mol
LogP2.85
Rot. Bonds2

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

5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168597907) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is 5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168597907
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC Name5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-n3ccnc3)c(Br)c2)C(=O)O1
InChIInChI=1S/C16H13BrN2O4/c1-16(2)22-14(20)11(15(21)23-16)7-10-3-4-13(12(17)8-10)19-6-5-18-9-19/h3-9H,1-2H3
InChIKeyUJRGRIZKVXQNLR-UHFFFAOYSA-N
XLogP2.85
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600320
5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537763
5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599926
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
2,2-dimethyl-5-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597714
5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598323
3-bromo-N'-hydroxy-4-imidazol-1-ylbenzenecarboximidamide
CID 82799187
4-(3-bromo-4-imidazol-1-ylphenyl)-1,2-oxazol-5-amine
CID 117490337
2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598319
4-(3-bromo-4-imidazol-1-ylphenyl)morpholine
CID 172761496
1-(4-bromo-2-methylphenyl)imidazole
CID 70332968
[1-(3-bromo-4-imidazol-1-ylphenyl)cyclopropyl]methanamine
CID 117471743

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168597907) is 5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(-n3ccnc3)c(Br)c2)C(=O)O1.
What is the InChIKey of 5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is UJRGRIZKVXQNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c1-16(2)22-14(20)11(15(21)23-16)7-10-3-4-13(12(17)8-10)19-6-5-18-9-19/h3-9H,1-2H3.
What are the key properties of 5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 377.19 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-imidazol-1-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168597907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).