3-ethynyl-2,5-dimethylpyrazine

C8H8N2 — CID 13081757

IUPAC3-ethynyl-2,5-dimethylpyrazine
SMILESC#Cc1nc(C)cnc1C
InChIInChI=1S/C8H8N2/c1-4-8-7(3)9-5-6(2)10-8/h1,5H,2-3H3
InChIKeyLTLWOMPANQWIQY-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.07
Rot. Bonds

About 3-ethynyl-2,5-dimethylpyrazine

3-ethynyl-2,5-dimethylpyrazine (PubChem CID 13081757) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 3-ethynyl-2,5-dimethylpyrazine.

Molecular Properties

Compound Name3-ethynyl-2,5-dimethylpyrazine
PubChem CID13081757
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name3-ethynyl-2,5-dimethylpyrazine
SMILESC#Cc1nc(C)cnc1C
InChIInChI=1S/C8H8N2/c1-4-8-7(3)9-5-6(2)10-8/h1,5H,2-3H3
InChIKeyLTLWOMPANQWIQY-UHFFFAOYSA-N
XLogP1.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.17
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2,5-dimethylpyrazine?
The IUPAC name of 3-ethynyl-2,5-dimethylpyrazine (CID 13081757) is 3-ethynyl-2,5-dimethylpyrazine.
What is the SMILES notation for 3-ethynyl-2,5-dimethylpyrazine?
The canonical SMILES for 3-ethynyl-2,5-dimethylpyrazine is C#Cc1nc(C)cnc1C.
What is the InChIKey of 3-ethynyl-2,5-dimethylpyrazine?
The InChIKey is LTLWOMPANQWIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c1-4-8-7(3)9-5-6(2)10-8/h1,5H,2-3H3.
What are the key properties of 3-ethynyl-2,5-dimethylpyrazine?
3-ethynyl-2,5-dimethylpyrazine has a molecular weight of 132.17 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2,5-dimethylpyrazine is sourced from PubChem (CID 13081757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).