ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate

C7H9N3O4 — CID 118972640

IUPACethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O4/c1-2-14-5(11)3-10-4-8-6(12)9-7(10)13/h4H,2-3H2,1H3,(H,9,12,13)
InChIKeyFDOUFUPXOUWTFO-UHFFFAOYSA-N
MW199.17 g/mol
LogP-1.51
Rot. Bonds3

About ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate

ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate (PubChem CID 118972640) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate
PubChem CID118972640
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Nameethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate
SMILESCCOC(=O)Cn1cnc(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O4/c1-2-14-5(11)3-10-4-8-6(12)9-7(10)13/h4H,2-3H2,1H3,(H,9,12,13)
InChIKeyFDOUFUPXOUWTFO-UHFFFAOYSA-N
XLogP-1.51
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-ethyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
CID 58730534
Ethyl 2-(4-amino-2-oxo-1,3,5-triazin-1-yl)acetate
CID 118972479
ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
CID 121478172
ethyl 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
CID 10584131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate?
The IUPAC name of ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate (CID 118972640) is ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate is CCOC(=O)Cn1cnc(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate?
The InChIKey is FDOUFUPXOUWTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-2-14-5(11)3-10-4-8-6(12)9-7(10)13/h4H,2-3H2,1H3,(H,9,12,13).
What are the key properties of ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate?
ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate has a molecular weight of 199.17 g/mol, XLogP of -1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dioxo-1,3,5-triazin-1-yl)acetate is sourced from PubChem (CID 118972640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).