2-ethynyl-3-methylpyrazine

C7H6N2 — CID 71300065

IUPAC2-ethynyl-3-methylpyrazine
SMILESC#Cc1nccnc1C
InChIInChI=1S/C7H6N2/c1-3-7-6(2)8-4-5-9-7/h1,4-5H,2H3
InChIKeyDUMMLPHEHHODSV-UHFFFAOYSA-N
MW118.14 g/mol
LogP0.77
Rot. Bonds

About 2-ethynyl-3-methylpyrazine

2-ethynyl-3-methylpyrazine (PubChem CID 71300065) has the molecular formula C7H6N2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 2-ethynyl-3-methylpyrazine.

Molecular Properties

Compound Name2-ethynyl-3-methylpyrazine
PubChem CID71300065
Molecular FormulaC7H6N2
Molecular Weight118.14 g/mol
Exact Mass118.05
IUPAC Name2-ethynyl-3-methylpyrazine
SMILESC#Cc1nccnc1C
InChIInChI=1S/C7H6N2/c1-3-7-6(2)8-4-5-9-7/h1,4-5H,2H3
InChIKeyDUMMLPHEHHODSV-UHFFFAOYSA-N
XLogP0.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 50.77
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 2-ethynyl-3-methylpyrazine?
The IUPAC name of 2-ethynyl-3-methylpyrazine (CID 71300065) is 2-ethynyl-3-methylpyrazine.
What is the SMILES notation for 2-ethynyl-3-methylpyrazine?
The canonical SMILES for 2-ethynyl-3-methylpyrazine is C#Cc1nccnc1C.
What is the InChIKey of 2-ethynyl-3-methylpyrazine?
The InChIKey is DUMMLPHEHHODSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2/c1-3-7-6(2)8-4-5-9-7/h1,4-5H,2H3.
What are the key properties of 2-ethynyl-3-methylpyrazine?
2-ethynyl-3-methylpyrazine has a molecular weight of 118.14 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3-methylpyrazine is sourced from PubChem (CID 71300065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).