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

C14H15NO5 — CID 757248

IUPAC5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C14H15NO5/c1-14(2)19-12(16)11(13(17)20-14)8-15-9-5-4-6-10(7-9)18-3/h4-8,15H,1-3H3
InChIKeyVJUROJBWDHBLOX-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.83
Rot. Bonds3

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

5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 757248) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID757248
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C14H15NO5/c1-14(2)19-12(16)11(13(17)20-14)8-15-9-5-4-6-10(7-9)18-3/h4-8,15H,1-3H3
InChIKeyVJUROJBWDHBLOX-UHFFFAOYSA-N
XLogP1.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 757248) is 5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of 5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VJUROJBWDHBLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-14(2)19-12(16)11(13(17)20-14)8-15-9-5-4-6-10(7-9)18-3/h4-8,15H,1-3H3.
What are the key properties of 5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 277.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 757248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).