5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C9H13NO4 — CID 2751156

IUPAC5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN(C)C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H13NO4/c1-9(2)13-7(11)6(5-10(3)4)8(12)14-9/h5H,1-4H3
InChIKeyYKMXFLMJEHHKMU-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.27
Rot. Bonds1

About 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 2751156) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID2751156
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN(C)C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H13NO4/c1-9(2)13-7(11)6(5-10(3)4)8(12)14-9/h5H,1-4H3
InChIKeyYKMXFLMJEHHKMU-UHFFFAOYSA-N
XLogP0.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 2751156) is 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CN(C)C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YKMXFLMJEHHKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2)13-7(11)6(5-10(3)4)8(12)14-9/h5H,1-4H3.
What are the key properties of 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 199.21 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2751156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).