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

C16H17NO5 — CID 168540530

IUPAC5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=O)c1ccc(C)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H17NO5/c1-9-5-6-11(10(2)18)13(7-9)17-8-12-14(19)21-16(3,4)22-15(12)20/h5-8,17H,1-4H3
InChIKeyBYUCWJJICWQSIG-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.33
Rot. Bonds3

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

5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540530) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540530
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=O)c1ccc(C)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H17NO5/c1-9-5-6-11(10(2)18)13(7-9)17-8-12-14(19)21-16(3,4)22-15(12)20/h5-8,17H,1-4H3
InChIKeyBYUCWJJICWQSIG-UHFFFAOYSA-N
XLogP2.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.33
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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Related Compounds

5-[(2-hydroxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540944
N-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
CID 168537369
N-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5-dimethylphenyl]acetamide
CID 168537366
2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168540518
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylbenzamide
CID 168537335
2,2-dimethyl-5-[[(5-methyl-2-pyridinyl)amino]methylidene]-1,3-dioxane-4,6-dione;ethane
CID 142933412
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797
5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538510
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzamide
CID 168540819
2,2-dimethyl-5-[[2-(2,2,2-trifluoroacetyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540575
methyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzoate
CID 168540546

Frequently Asked Questions

What is the IUPAC name of 5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540530) is 5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(=O)c1ccc(C)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is BYUCWJJICWQSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-9-5-6-11(10(2)18)13(7-9)17-8-12-14(19)21-16(3,4)22-15(12)20/h5-8,17H,1-4H3.
What are the key properties of 5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 303.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).