diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate

C12H15N3O6 — CID 43623779

IUPACdiethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1c[nH]c(=O)cn1)C(=O)OCC
InChIInChI=1S/C12H15N3O6/c1-3-20-11(18)9(12(19)21-4-2)15-10(17)7-5-14-8(16)6-13-7/h5-6,9H,3-4H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyBODQQWJDJBOCTQ-UHFFFAOYSA-N
MW297.27 g/mol
LogP-1.01
Rot. Bonds6

About diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate

diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate (PubChem CID 43623779) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate
PubChem CID43623779
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Namediethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1c[nH]c(=O)cn1)C(=O)OCC
InChIInChI=1S/C12H15N3O6/c1-3-20-11(18)9(12(19)21-4-2)15-10(17)7-5-14-8(16)6-13-7/h5-6,9H,3-4H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyBODQQWJDJBOCTQ-UHFFFAOYSA-N
XLogP-1.01
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate (CID 43623779) is diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1c[nH]c(=O)cn1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate?
The InChIKey is BODQQWJDJBOCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-3-20-11(18)9(12(19)21-4-2)15-10(17)7-5-14-8(16)6-13-7/h5-6,9H,3-4H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate?
diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate has a molecular weight of 297.27 g/mol, XLogP of -1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]propanedioate is sourced from PubChem (CID 43623779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).