2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide

C9H12N2O4 — CID 70992054

IUPAC2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide
SMILESCC(=O)C1(C)OCC(C#N)(C(N)=O)CO1
InChIInChI=1S/C9H12N2O4/c1-6(12)8(2)14-4-9(3-10,5-15-8)7(11)13/h4-5H2,1-2H3,(H2,11,13)
InChIKeyJEQOHEICBWFMMI-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.67
Rot. Bonds2

About 2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide

2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide (PubChem CID 70992054) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide
PubChem CID70992054
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide
SMILESCC(=O)C1(C)OCC(C#N)(C(N)=O)CO1
InChIInChI=1S/C9H12N2O4/c1-6(12)8(2)14-4-9(3-10,5-15-8)7(11)13/h4-5H2,1-2H3,(H2,11,13)
InChIKeyJEQOHEICBWFMMI-UHFFFAOYSA-N
XLogP-0.67
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide?
The IUPAC name of 2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide (CID 70992054) is 2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide.
What is the SMILES notation for 2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide?
The canonical SMILES for 2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide is CC(=O)C1(C)OCC(C#N)(C(N)=O)CO1.
What is the InChIKey of 2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide?
The InChIKey is JEQOHEICBWFMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6(12)8(2)14-4-9(3-10,5-15-8)7(11)13/h4-5H2,1-2H3,(H2,11,13).
What are the key properties of 2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide?
2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 212.20 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-cyano-2-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 70992054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).