diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate

C12H15ClN2O4 — CID 103055170

IUPACdiethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cnc(Cl)cn1)C(=O)OCC
InChIInChI=1S/C12H15ClN2O4/c1-3-18-11(16)9(12(17)19-4-2)5-8-6-15-10(13)7-14-8/h6-7,9H,3-5H2,1-2H3
InChIKeyGDAMHSLZDYNRKT-UHFFFAOYSA-N
MW286.72 g/mol
LogP1.41
Rot. Bonds6

About diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate

diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate (PubChem CID 103055170) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate
PubChem CID103055170
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Namediethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cnc(Cl)cn1)C(=O)OCC
InChIInChI=1S/C12H15ClN2O4/c1-3-18-11(16)9(12(17)19-4-2)5-8-6-15-10(13)7-14-8/h6-7,9H,3-5H2,1-2H3
InChIKeyGDAMHSLZDYNRKT-UHFFFAOYSA-N
XLogP1.41
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(5-chloropyrazin-2-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate (CID 103055170) is diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate is CCOC(=O)C(Cc1cnc(Cl)cn1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate?
The InChIKey is GDAMHSLZDYNRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-3-18-11(16)9(12(17)19-4-2)5-8-6-15-10(13)7-14-8/h6-7,9H,3-5H2,1-2H3.
What are the key properties of diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate?
diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate has a molecular weight of 286.72 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-chloropyrazin-2-yl)methyl]propanedioate is sourced from PubChem (CID 103055170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).