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

C9H11N3O5 — CID 174497886

IUPAC1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O5/c1-4(2)6(13)17-5(3)12-8(15)10-7(14)11-9(12)16/h5H,1H2,2-3H3,(H2,10,11,14,15,16)
InChIKeyLQCIUXOEQMYZSV-UHFFFAOYSA-N
MW241.20 g/mol
LogP-1.14
Rot. Bonds3

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

1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate (PubChem CID 174497886) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate
PubChem CID174497886
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O5/c1-4(2)6(13)17-5(3)12-8(15)10-7(14)11-9(12)16/h5H,1H2,2-3H3,(H2,10,11,14,15,16)
InChIKeyLQCIUXOEQMYZSV-UHFFFAOYSA-N
XLogP-1.14
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-hydroxysulfanylethyl 2-methylprop-2-enoate
CID 23363156
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
1-(2,5-dioxopyrrolidin-3-yl)ethyl 2-methylprop-2-enoate
CID 141166852
[3-hydroxy-6-(2-methylprop-2-enoyloxy)-4-[2-(2-methylprop-2-enoyloxy)ethyl]-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)hexyl] 2-methylprop-2-enoate
CID 19802949
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate
CID 139833645
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-ethyl-1,3,5-triazinane-2,4,6-trione;tris(2-methylprop-2-enoic acid)
CID 68974660
methyl 2-methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)prop-2-enoate
CID 67262883

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate (CID 174497886) is 1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)n1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is LQCIUXOEQMYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-4(2)6(13)17-5(3)12-8(15)10-7(14)11-9(12)16/h5H,1H2,2-3H3,(H2,10,11,14,15,16).
What are the key properties of 1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate?
1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 241.20 g/mol, XLogP of -1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174497886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).