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

C13H11BrClNO5 — CID 168539977

IUPAC5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)cc(Br)c2O)C(=O)O1
InChIInChI=1S/C13H11BrClNO5/c1-13(2)20-11(18)7(12(19)21-13)5-16-9-4-6(15)3-8(14)10(9)17/h3-5,16-17H,1-2H3
InChIKeyDBPXOFMGDCPPLY-UHFFFAOYSA-N
MW376.59 g/mol
LogP2.94
Rot. Bonds2

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

5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539977) has the molecular formula C13H11BrClNO5 and a molecular weight of 376.59 g/mol. Its IUPAC name is 5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539977
Molecular FormulaC13H11BrClNO5
Molecular Weight376.59 g/mol
Exact Mass374.95
IUPAC Name5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)cc(Br)c2O)C(=O)O1
InChIInChI=1S/C13H11BrClNO5/c1-13(2)20-11(18)7(12(19)21-13)5-16-9-4-6(15)3-8(14)10(9)17/h3-5,16-17H,1-2H3
InChIKeyDBPXOFMGDCPPLY-UHFFFAOYSA-N
XLogP2.94
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 52.94
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', '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-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540867
5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536761
5-[(2-bromo-4-chloro-5-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538131
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540884
5-[(2,4-dichloro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540834
5-[(2-bromo-4-fluoro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540769
[2,4-dichloro-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]boronic acid
CID 168538894
methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 118323992
5-[(2-hydroxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540944
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate
CID 168539200

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539977) is 5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(Cl)cc(Br)c2O)C(=O)O1.
What is the InChIKey of 5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DBPXOFMGDCPPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO5/c1-13(2)20-11(18)7(12(19)21-13)5-16-9-4-6(15)3-8(14)10(9)17/h3-5,16-17H,1-2H3.
What are the key properties of 5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 376.59 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).