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

C8H9NO4 — CID 89095634

IUPAC5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILES[H]/N=C/C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C8H9NO4/c1-8(2)12-6(10)5(3-4-9)7(11)13-8/h3-4,9H,1-2H3/b9-4+
InChIKeyKNQHOMPGAGYGHE-RUDMXATFSA-N
MW183.16 g/mol
LogP0.40
Rot. Bonds1

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

5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 89095634) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID89095634
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILES[H]/N=C/C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C8H9NO4/c1-8(2)12-6(10)5(3-4-9)7(11)13-8/h3-4,9H,1-2H3/b9-4+
InChIKeyKNQHOMPGAGYGHE-RUDMXATFSA-N
XLogP0.40
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.40
H-Bond Donors ≤ 51
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 5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 89095634) is 5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is [H]/N=C/C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KNQHOMPGAGYGHE-RUDMXATFSA-N. The full InChI is InChI=1S/C8H9NO4/c1-8(2)12-6(10)5(3-4-9)7(11)13-8/h3-4,9H,1-2H3/b9-4+.
What are the key properties of 5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 183.16 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-iminoethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 89095634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).