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

C9H11NO4 — CID 163740312

IUPAC2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione
SMILESC/N=C/C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H11NO4/c1-9(2)13-7(11)6(4-5-10-3)8(12)14-9/h4-5H,1-3H3/b10-5+
InChIKeyLHEBBSYLJUBFJA-BJMVGYQFSA-N
MW197.19 g/mol
LogP0.45
Rot. Bonds1

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

2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione (PubChem CID 163740312) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione
PubChem CID163740312
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione
SMILESC/N=C/C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H11NO4/c1-9(2)13-7(11)6(4-5-10-3)8(12)14-9/h4-5H,1-3H3/b10-5+
InChIKeyLHEBBSYLJUBFJA-BJMVGYQFSA-N
XLogP0.45
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.45
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': 'imine_1', '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 2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione (CID 163740312) is 2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione is C/N=C/C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione?
The InChIKey is LHEBBSYLJUBFJA-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H11NO4/c1-9(2)13-7(11)6(4-5-10-3)8(12)14-9/h4-5H,1-3H3/b10-5+.
What are the key properties of 2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione has a molecular weight of 197.19 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methyliminoethylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 163740312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).