3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione

C7H11NO4 — CID 146407356

IUPAC3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione
SMILESCC1(C)OC(=O)C(C)(N)OC1=O
InChIInChI=1S/C7H11NO4/c1-6(2)4(9)12-7(3,8)5(10)11-6/h8H2,1-3H3
InChIKeyYKUJKWNSECKDEN-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.46
Rot. Bonds

About 3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione

3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione (PubChem CID 146407356) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione
PubChem CID146407356
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione
SMILESCC1(C)OC(=O)C(C)(N)OC1=O
InChIInChI=1S/C7H11NO4/c1-6(2)4(9)12-7(3,8)5(10)11-6/h8H2,1-3H3
InChIKeyYKUJKWNSECKDEN-UHFFFAOYSA-N
XLogP-0.46
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione?
The IUPAC name of 3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione (CID 146407356) is 3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione is CC1(C)OC(=O)C(C)(N)OC1=O.
What is the InChIKey of 3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione?
The InChIKey is YKUJKWNSECKDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-6(2)4(9)12-7(3,8)5(10)11-6/h8H2,1-3H3.
What are the key properties of 3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione?
3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione has a molecular weight of 173.17 g/mol, XLogP of -0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3,6,6-trimethyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 146407356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).