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

C15H17NO5 — CID 168537460

IUPAC5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(O)c1C
InChIInChI=1S/C15H17NO5/c1-8-5-6-11(12(17)9(8)2)16-7-10-13(18)20-15(3,4)21-14(10)19/h5-7,16-17H,1-4H3
InChIKeyUJIGYDFYYFMQKD-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.14
Rot. Bonds2

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

5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537460) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537460
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(O)c1C
InChIInChI=1S/C15H17NO5/c1-8-5-6-11(12(17)9(8)2)16-7-10-13(18)20-15(3,4)21-14(10)19/h5-7,16-17H,1-4H3
InChIKeyUJIGYDFYYFMQKD-UHFFFAOYSA-N
XLogP2.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537460) is 5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(O)c1C.
What is the InChIKey of 5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is UJIGYDFYYFMQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-8-5-6-11(12(17)9(8)2)16-7-10-13(18)20-15(3,4)21-14(10)19/h5-7,16-17H,1-4H3.
What are the key properties of 5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 291.30 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).