tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate

C12H15N3O2 — CID 170699897

IUPACtert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate
SMILESCc1cnc(C#N)c(CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H15N3O2/c1-8-7-14-10(6-13)9(15-8)5-11(16)17-12(2,3)4/h7H,5H2,1-4H3
InChIKeyWRMUCYSAKRKJKT-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate

tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate (PubChem CID 170699897) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate
PubChem CID170699897
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Nametert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate
SMILESCc1cnc(C#N)c(CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H15N3O2/c1-8-7-14-10(6-13)9(15-8)5-11(16)17-12(2,3)4/h7H,5H2,1-4H3
InChIKeyWRMUCYSAKRKJKT-UHFFFAOYSA-N
XLogP1.54
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate?
The IUPAC name of tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate (CID 170699897) is tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate is Cc1cnc(C#N)c(CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate?
The InChIKey is WRMUCYSAKRKJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-7-14-10(6-13)9(15-8)5-11(16)17-12(2,3)4/h7H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate?
tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate has a molecular weight of 233.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate is sourced from PubChem (CID 170699897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).