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

C6H7N3O5 — CID 22902685

IUPACmethyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
SMILESCOC(=O)Cn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H7N3O5/c1-14-3(10)2-9-5(12)7-4(11)8-6(9)13/h2H2,1H3,(H2,7,8,11,12,13)
InChIKeySIMZDIYBPINLEC-UHFFFAOYSA-N
MW201.14 g/mol
LogP-2.60
Rot. Bonds2

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

methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate (PubChem CID 22902685) has the molecular formula C6H7N3O5 and a molecular weight of 201.14 g/mol. Its IUPAC name is methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
PubChem CID22902685
Molecular FormulaC6H7N3O5
Molecular Weight201.14 g/mol
Exact Mass201.04
IUPAC Namemethyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
SMILESCOC(=O)Cn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H7N3O5/c1-14-3(10)2-9-5(12)7-4(11)8-6(9)13/h2H2,1H3,(H2,7,8,11,12,13)
InChIKeySIMZDIYBPINLEC-UHFFFAOYSA-N
XLogP-2.60
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.14
LogP ≤ 5-2.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 15129117
Dihydrooxonate
CID 46926121
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)ethyl acetate
CID 20208909
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)acetic acid
CID 20493986
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)ethyl propanoate
CID 22165792
2-[3-(Carboxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid
CID 69811408
Methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 70331557
5-Ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid
CID 70331558
Methyl 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 70331559
Methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 102009465
2-(3-Methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid
CID 140379601
Tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
CID 140973149

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
The IUPAC name of methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate (CID 22902685) is methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate.
What is the SMILES notation for methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
The canonical SMILES for methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate is COC(=O)Cn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
The InChIKey is SIMZDIYBPINLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O5/c1-14-3(10)2-9-5(12)7-4(11)8-6(9)13/h2H2,1H3,(H2,7,8,11,12,13).
What are the key properties of methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate has a molecular weight of 201.14 g/mol, XLogP of -2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate is sourced from PubChem (CID 22902685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).