ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate

C8H10N2O5 — CID 11053002

IUPACethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C8H10N2O5/c1-2-15-7(13)4-10-6(12)3-5(11)9-8(10)14/h2-4H2,1H3,(H,9,11,14)
InChIKeyWSRMGMQDTGFFGM-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.98
Rot. Bonds3

About ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate

ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate (PubChem CID 11053002) has the molecular formula C8H10N2O5 and a molecular weight of 214.18 g/mol. Its IUPAC name is ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate
PubChem CID11053002
Molecular FormulaC8H10N2O5
Molecular Weight214.18 g/mol
Exact Mass214.06
IUPAC Nameethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C8H10N2O5/c1-2-15-7(13)4-10-6(12)3-5(11)9-8(10)14/h2-4H2,1H3,(H,9,11,14)
InChIKeyWSRMGMQDTGFFGM-UHFFFAOYSA-N
XLogP-0.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Pyrimidineacetic acid, 1,6-dihydro-4-(4-morpholinyl)-6-oxo-, ethyl ester
CID 75306245
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-trioxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]acetate
CID 25174892
Ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate
CID 44508421
Ethyl 2-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)acetate
CID 78206133
3-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)propanamide
CID 104431172
5-Fluoro-1-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione
CID 104767895
2-(5-fluoro-2,4,6-trioxo-1,3-diazinan-1-yl)-N-(2-methoxyethyl)acetamide
CID 113405802
5-Fluoro-1-[2-(2-methylpropoxy)ethyl]-1,3-diazinane-2,4,6-trione
CID 113520177
1-(2-Ethoxypropyl)-5-fluoro-1,3-diazinane-2,4,6-trione
CID 116135387
3-(beta-Methoxy-gamma-acetoxymercuripropyl)barbituric acid
CID 146037497
Ethyl 2-(3-butyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate
CID 4558728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The IUPAC name of ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate (CID 11053002) is ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate is CCOC(=O)CN1C(=O)CC(=O)NC1=O.
What is the InChIKey of ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The InChIKey is WSRMGMQDTGFFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5/c1-2-15-7(13)4-10-6(12)3-5(11)9-8(10)14/h2-4H2,1H3,(H,9,11,14).
What are the key properties of ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate has a molecular weight of 214.18 g/mol, XLogP of -0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate is sourced from PubChem (CID 11053002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).