2-(3-chloropyrazin-2-yl)-2-cyanobutanoate

C9H7ClN3O2- — CID 71432032

IUPAC2-(3-chloropyrazin-2-yl)-2-cyanobutanoate
SMILESCCC(C#N)(C(=O)[O-])c1nccnc1Cl
InChIInChI=1S/C9H8ClN3O2/c1-2-9(5-11,8(14)15)6-7(10)13-4-3-12-6/h3-4H,2H2,1H3,(H,14,15)/p-1
InChIKeyACFWFABTHNDZEN-UHFFFAOYSA-M
MW224.63 g/mol
LogP0.05
Rot. Bonds3

About 2-(3-chloropyrazin-2-yl)-2-cyanobutanoate

2-(3-chloropyrazin-2-yl)-2-cyanobutanoate (PubChem CID 71432032) has the molecular formula C9H7ClN3O2- and a molecular weight of 224.63 g/mol. Its IUPAC name is 2-(3-chloropyrazin-2-yl)-2-cyanobutanoate.

Molecular Properties

Compound Name2-(3-chloropyrazin-2-yl)-2-cyanobutanoate
PubChem CID71432032
Molecular FormulaC9H7ClN3O2-
Molecular Weight224.63 g/mol
Exact Mass224.02
IUPAC Name2-(3-chloropyrazin-2-yl)-2-cyanobutanoate
SMILESCCC(C#N)(C(=O)[O-])c1nccnc1Cl
InChIInChI=1S/C9H8ClN3O2/c1-2-9(5-11,8(14)15)6-7(10)13-4-3-12-6/h3-4H,2H2,1H3,(H,14,15)/p-1
InChIKeyACFWFABTHNDZEN-UHFFFAOYSA-M
XLogP0.05
TPSA89.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.63
LogP ≤ 50.05
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)-2-cyanobutanoate?
The IUPAC name of 2-(3-chloropyrazin-2-yl)-2-cyanobutanoate (CID 71432032) is 2-(3-chloropyrazin-2-yl)-2-cyanobutanoate.
What is the SMILES notation for 2-(3-chloropyrazin-2-yl)-2-cyanobutanoate?
The canonical SMILES for 2-(3-chloropyrazin-2-yl)-2-cyanobutanoate is CCC(C#N)(C(=O)[O-])c1nccnc1Cl.
What is the InChIKey of 2-(3-chloropyrazin-2-yl)-2-cyanobutanoate?
The InChIKey is ACFWFABTHNDZEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8ClN3O2/c1-2-9(5-11,8(14)15)6-7(10)13-4-3-12-6/h3-4H,2H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-(3-chloropyrazin-2-yl)-2-cyanobutanoate?
2-(3-chloropyrazin-2-yl)-2-cyanobutanoate has a molecular weight of 224.63 g/mol, XLogP of 0.05, 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)-2-cyanobutanoate is sourced from PubChem (CID 71432032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).