ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate

C9H9N3O4 — CID 2822103

IUPACethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H9N3O4/c1-2-16-7(13)5-12-4-6(3-10)8(14)11-9(12)15/h4H,2,5H2,1H3,(H,11,14,15)
InChIKeyHNNVFEZYLHUIIP-UHFFFAOYSA-N
MW223.19 g/mol
LogP-1.03
Rot. Bonds3

About ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate

ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 2822103) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID2822103
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Nameethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C9H9N3O4/c1-2-16-7(13)5-12-4-6(3-10)8(14)11-9(12)15/h4H,2,5H2,1H3,(H,11,14,15)
InChIKeyHNNVFEZYLHUIIP-UHFFFAOYSA-N
XLogP-1.03
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate (CID 2822103) is ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate is CCOC(=O)Cn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is HNNVFEZYLHUIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-2-16-7(13)5-12-4-6(3-10)8(14)11-9(12)15/h4H,2,5H2,1H3,(H,11,14,15).
What are the key properties of ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate?
ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 223.19 g/mol, XLogP of -1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 2822103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).