4-pyrazin-2-ylbut-3-yn-2-one

C8H6N2O — CID 14902278

IUPAC4-pyrazin-2-ylbut-3-yn-2-one
SMILESCC(=O)C#Cc1cnccn1
InChIInChI=1S/C8H6N2O/c1-7(11)2-3-8-6-9-4-5-10-8/h4-6H,1H3
InChIKeyFAXJMEQVLXXCCD-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.42
Rot. Bonds

About 4-pyrazin-2-ylbut-3-yn-2-one

4-pyrazin-2-ylbut-3-yn-2-one (PubChem CID 14902278) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 4-pyrazin-2-ylbut-3-yn-2-one.

Molecular Properties

Compound Name4-pyrazin-2-ylbut-3-yn-2-one
PubChem CID14902278
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name4-pyrazin-2-ylbut-3-yn-2-one
SMILESCC(=O)C#Cc1cnccn1
InChIInChI=1S/C8H6N2O/c1-7(11)2-3-8-6-9-4-5-10-8/h4-6H,1H3
InChIKeyFAXJMEQVLXXCCD-UHFFFAOYSA-N
XLogP0.42
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-pyrazin-2-ylbut-3-yn-2-one?
The IUPAC name of 4-pyrazin-2-ylbut-3-yn-2-one (CID 14902278) is 4-pyrazin-2-ylbut-3-yn-2-one.
What is the SMILES notation for 4-pyrazin-2-ylbut-3-yn-2-one?
The canonical SMILES for 4-pyrazin-2-ylbut-3-yn-2-one is CC(=O)C#Cc1cnccn1.
What is the InChIKey of 4-pyrazin-2-ylbut-3-yn-2-one?
The InChIKey is FAXJMEQVLXXCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c1-7(11)2-3-8-6-9-4-5-10-8/h4-6H,1H3.
What are the key properties of 4-pyrazin-2-ylbut-3-yn-2-one?
4-pyrazin-2-ylbut-3-yn-2-one has a molecular weight of 146.15 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazin-2-ylbut-3-yn-2-one is sourced from PubChem (CID 14902278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).