ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate

C9H12N2O4 — CID 10198231

IUPACethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate
SMILESCCOC(=O)Cn1c(C)c[nH]c(=O)c1=O
InChIInChI=1S/C9H12N2O4/c1-3-15-7(12)5-11-6(2)4-10-8(13)9(11)14/h4H,3,5H2,1-2H3,(H,10,13)
InChIKeySYJKPFGJXSVTLC-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.59
Rot. Bonds3

About ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate

ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate (PubChem CID 10198231) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate
PubChem CID10198231
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Nameethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate
SMILESCCOC(=O)Cn1c(C)c[nH]c(=O)c1=O
InChIInChI=1S/C9H12N2O4/c1-3-15-7(12)5-11-6(2)4-10-8(13)9(11)14/h4H,3,5H2,1-2H3,(H,10,13)
InChIKeySYJKPFGJXSVTLC-UHFFFAOYSA-N
XLogP-0.59
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate (CID 10198231) is ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate is CCOC(=O)Cn1c(C)c[nH]c(=O)c1=O.
What is the InChIKey of ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate?
The InChIKey is SYJKPFGJXSVTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-3-15-7(12)5-11-6(2)4-10-8(13)9(11)14/h4H,3,5H2,1-2H3,(H,10,13).
What are the key properties of ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate?
ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate has a molecular weight of 212.20 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-2,3-dioxo-1H-pyrazin-4-yl)acetate is sourced from PubChem (CID 10198231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).