[2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate

C9H10ClN3O3 — CID 87370813

IUPAC[2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(C)c1nccnc1Cl
InChIInChI=1S/C9H10ClN3O3/c1-6(14)16-5-7(15)13(2)9-8(10)11-3-4-12-9/h3-4H,5H2,1-2H3
InChIKeyBKHLVIAAPVTFNU-UHFFFAOYSA-N
MW243.65 g/mol
LogP0.66
Rot. Bonds3

About [2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate

[2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate (PubChem CID 87370813) has the molecular formula C9H10ClN3O3 and a molecular weight of 243.65 g/mol. Its IUPAC name is [2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate
PubChem CID87370813
Molecular FormulaC9H10ClN3O3
Molecular Weight243.65 g/mol
Exact Mass243.04
IUPAC Name[2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(C)c1nccnc1Cl
InChIInChI=1S/C9H10ClN3O3/c1-6(14)16-5-7(15)13(2)9-8(10)11-3-4-12-9/h3-4H,5H2,1-2H3
InChIKeyBKHLVIAAPVTFNU-UHFFFAOYSA-N
XLogP0.66
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate (CID 87370813) is [2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N(C)c1nccnc1Cl.
What is the InChIKey of [2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate?
The InChIKey is BKHLVIAAPVTFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O3/c1-6(14)16-5-7(15)13(2)9-8(10)11-3-4-12-9/h3-4H,5H2,1-2H3.
What are the key properties of [2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate?
[2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate has a molecular weight of 243.65 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloropyrazin-2-yl)-methylamino]-2-oxoethyl] acetate is sourced from PubChem (CID 87370813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).