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

C14H19ClN2O4 — CID 103062136

IUPACdiethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(Cc1cnc(Cl)cn1)C(=O)OCC
InChIInChI=1S/C14H19ClN2O4/c1-4-14(12(18)20-5-2,13(19)21-6-3)7-10-8-17-11(15)9-16-10/h8-9H,4-7H2,1-3H3
InChIKeyNYWXNHHZHOIDOT-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.20
Rot. Bonds7

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

diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate (PubChem CID 103062136) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate
PubChem CID103062136
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Namediethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(Cc1cnc(Cl)cn1)C(=O)OCC
InChIInChI=1S/C14H19ClN2O4/c1-4-14(12(18)20-5-2,13(19)21-6-3)7-10-8-17-11(15)9-16-10/h8-9H,4-7H2,1-3H3
InChIKeyNYWXNHHZHOIDOT-UHFFFAOYSA-N
XLogP2.20
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.20
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-ethylpropanedioate?
The IUPAC name of diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate (CID 103062136) is diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate is CCOC(=O)C(CC)(Cc1cnc(Cl)cn1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate?
The InChIKey is NYWXNHHZHOIDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-4-14(12(18)20-5-2,13(19)21-6-3)7-10-8-17-11(15)9-16-10/h8-9H,4-7H2,1-3H3.
What are the key properties of diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate?
diethyl 2-[(5-chloropyrazin-2-yl)methyl]-2-ethylpropanedioate has a molecular weight of 314.77 g/mol, XLogP of 2.20, 7 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-ethylpropanedioate is sourced from PubChem (CID 103062136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).