2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate

C8H11N3O5 — CID 22165792

IUPAC2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate
SMILESCCC(=O)OCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O5/c1-2-5(12)16-4-3-11-7(14)9-6(13)10-8(11)15/h2-4H2,1H3,(H2,9,10,13,14,15)
InChIKeyLJVFLCVSANRFAL-UHFFFAOYSA-N
MW229.19 g/mol
LogP-1.82
Rot. Bonds4

About 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate

2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate (PubChem CID 22165792) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate.

Molecular Properties

Compound Name2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate
PubChem CID22165792
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate
SMILESCCC(=O)OCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H11N3O5/c1-2-5(12)16-4-3-11-7(14)9-6(13)10-8(11)15/h2-4H2,1H3,(H2,9,10,13,14,15)
InChIKeyLJVFLCVSANRFAL-UHFFFAOYSA-N
XLogP-1.82
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tri(ethane-2,1-diyl) triacetate
CID 21535324
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 15129117
Ethyl 2-(2,4,6-trioxotetrahydropyrimidin-1(2H)-yl)acetate
CID 11053002
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)ethyl acetate
CID 20208909
1-(2-Butoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 20208941
Methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
CID 22902685
Methyl 3-[3-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 58463167
Methyl 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 70331559
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylpropanoate
CID 87802221
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylidenepropanoate
CID 88065297
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)ethyl 2-sulfanylpropanoate
CID 88065298
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)ethyl 3-sulfanylbutanoate
CID 117687510

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate?
The IUPAC name of 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate (CID 22165792) is 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate.
What is the SMILES notation for 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate?
The canonical SMILES for 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate is CCC(=O)OCCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate?
The InChIKey is LJVFLCVSANRFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5/c1-2-5(12)16-4-3-11-7(14)9-6(13)10-8(11)15/h2-4H2,1H3,(H2,9,10,13,14,15).
What are the key properties of 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate?
2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate has a molecular weight of 229.19 g/mol, XLogP of -1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl propanoate is sourced from PubChem (CID 22165792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).