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

C13H12ClNO5 — CID 168540867

IUPAC5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cl)cc2O)C(=O)O1
InChIInChI=1S/C13H12ClNO5/c1-13(2)19-11(17)8(12(18)20-13)6-15-9-4-3-7(14)5-10(9)16/h3-6,15-16H,1-2H3
InChIKeyHSRPJUXGUMDWPK-UHFFFAOYSA-N
MW297.69 g/mol
LogP2.18
Rot. Bonds2

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

5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540867) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540867
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(Cl)cc2O)C(=O)O1
InChIInChI=1S/C13H12ClNO5/c1-13(2)19-11(17)8(12(18)20-13)6-15-9-4-3-7(14)5-10(9)16/h3-6,15-16H,1-2H3
InChIKeyHSRPJUXGUMDWPK-UHFFFAOYSA-N
XLogP2.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 52.18
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-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748
5-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537225
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
5-[(2-hydroxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540944
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
CID 168540661
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
5-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539688
5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540884
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537935
5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide
CID 168540780
5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539198

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540867) is 5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(Cl)cc2O)C(=O)O1.
What is the InChIKey of 5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HSRPJUXGUMDWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-13(2)19-11(17)8(12(18)20-13)6-15-9-4-3-7(14)5-10(9)16/h3-6,15-16H,1-2H3.
What are the key properties of 5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 297.69 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).