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

C13H17ClN2O4 — CID 103062134

IUPACdiethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1cnc(Cl)cn1)C(=O)OCC
InChIInChI=1S/C13H17ClN2O4/c1-4-19-11(17)13(3,12(18)20-5-2)6-9-7-16-10(14)8-15-9/h7-8H,4-6H2,1-3H3
InChIKeyLZHSHFVDBBKTPZ-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.80
Rot. Bonds6

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

diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate (PubChem CID 103062134) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate
PubChem CID103062134
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Namediethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1cnc(Cl)cn1)C(=O)OCC
InChIInChI=1S/C13H17ClN2O4/c1-4-19-11(17)13(3,12(18)20-5-2)6-9-7-16-10(14)8-15-9/h7-8H,4-6H2,1-3H3
InChIKeyLZHSHFVDBBKTPZ-UHFFFAOYSA-N
XLogP1.80
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.80
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]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate (CID 103062134) is diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate is CCOC(=O)C(C)(Cc1cnc(Cl)cn1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate?
The InChIKey is LZHSHFVDBBKTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-4-19-11(17)13(3,12(18)20-5-2)6-9-7-16-10(14)8-15-9/h7-8H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate?
diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-methylpropanedioate has a molecular weight of 300.74 g/mol, XLogP of 1.80, 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]-2-methylpropanedioate is sourced from PubChem (CID 103062134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).