methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate

C7H9N3O5 — CID 140973152

IUPACmethyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
SMILESCOC(=O)Cn1c(=O)[nH]c(=O)n(C)c1=O
InChIInChI=1S/C7H9N3O5/c1-9-5(12)8-6(13)10(7(9)14)3-4(11)15-2/h3H2,1-2H3,(H,8,12,13)
InChIKeyCZJKUAOHGMIIRK-UHFFFAOYSA-N
MW215.16 g/mol
LogP-2.59
Rot. Bonds2

About methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate

methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate (PubChem CID 140973152) has the molecular formula C7H9N3O5 and a molecular weight of 215.16 g/mol. Its IUPAC name is methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
PubChem CID140973152
Molecular FormulaC7H9N3O5
Molecular Weight215.16 g/mol
Exact Mass215.05
IUPAC Namemethyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
SMILESCOC(=O)Cn1c(=O)[nH]c(=O)n(C)c1=O
InChIInChI=1S/C7H9N3O5/c1-9-5(12)8-6(13)10(7(9)14)3-4(11)15-2/h3H2,1-2H3,(H,8,12,13)
InChIKeyCZJKUAOHGMIIRK-UHFFFAOYSA-N
XLogP-2.59
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate (CID 140973152) is methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate is COC(=O)Cn1c(=O)[nH]c(=O)n(C)c1=O.
What is the InChIKey of methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
The InChIKey is CZJKUAOHGMIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O5/c1-9-5(12)8-6(13)10(7(9)14)3-4(11)15-2/h3H2,1-2H3,(H,8,12,13).
What are the key properties of methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate has a molecular weight of 215.16 g/mol, XLogP of -2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate is sourced from PubChem (CID 140973152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).