ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate

C11H12N2O4 — CID 23143526

IUPACethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cnc(C)cn1
InChIInChI=1S/C11H12N2O4/c1-3-17-11(16)10(15)4-9(14)8-6-12-7(2)5-13-8/h5-6H,3-4H2,1-2H3
InChIKeyGQGCNOKXHMWGOO-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.49
Rot. Bonds5

About ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate

ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate (PubChem CID 23143526) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate
PubChem CID23143526
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Nameethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cnc(C)cn1
InChIInChI=1S/C11H12N2O4/c1-3-17-11(16)10(15)4-9(14)8-6-12-7(2)5-13-8/h5-6H,3-4H2,1-2H3
InChIKeyGQGCNOKXHMWGOO-UHFFFAOYSA-N
XLogP0.49
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one
CID 105112464
ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate
CID 103119226
2-hydroxy-1-(5-methylpyrazin-2-yl)ethanone
CID 121394382
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate
CID 157051826
ethyl 2-[methyl-(5-methylpyrazine-2-carbonyl)amino]acetate
CID 55003335
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2693222
5-methyl-N-propylpyrazine-2-carboxamide
CID 60637750
ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate
CID 69379486
5-ethoxycarbonylpyrazine-2-carboxylate
CID 86656579
[2-[2-[[2-(5-methylpyrazine-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524473
[4-[(5-methylpyrazine-2-carbonyl)oxymethyl]phenyl]methyl 5-methylpyrazine-2-carboxylate
CID 2458017

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate (CID 23143526) is ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1cnc(C)cn1.
What is the InChIKey of ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate?
The InChIKey is GQGCNOKXHMWGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-3-17-11(16)10(15)4-9(14)8-6-12-7(2)5-13-8/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate?
ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate has a molecular weight of 236.23 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylpyrazin-2-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 23143526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).