1-but-2-ynyl-3-methylpyrazin-2-one

C9H10N2O — CID 130571221

IUPAC1-but-2-ynyl-3-methylpyrazin-2-one
SMILESCC#CCn1ccnc(C)c1=O
InChIInChI=1S/C9H10N2O/c1-3-4-6-11-7-5-10-8(2)9(11)12/h5,7H,6H2,1-2H3
InChIKeyXSHGEWWGISQQOX-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.58
Rot. Bonds1

About 1-but-2-ynyl-3-methylpyrazin-2-one

1-but-2-ynyl-3-methylpyrazin-2-one (PubChem CID 130571221) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 1-but-2-ynyl-3-methylpyrazin-2-one.

Molecular Properties

Compound Name1-but-2-ynyl-3-methylpyrazin-2-one
PubChem CID130571221
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name1-but-2-ynyl-3-methylpyrazin-2-one
SMILESCC#CCn1ccnc(C)c1=O
InChIInChI=1S/C9H10N2O/c1-3-4-6-11-7-5-10-8(2)9(11)12/h5,7H,6H2,1-2H3
InChIKeyXSHGEWWGISQQOX-UHFFFAOYSA-N
XLogP0.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.58
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 1-but-2-ynyl-3-methylpyrazin-2-one?
The IUPAC name of 1-but-2-ynyl-3-methylpyrazin-2-one (CID 130571221) is 1-but-2-ynyl-3-methylpyrazin-2-one.
What is the SMILES notation for 1-but-2-ynyl-3-methylpyrazin-2-one?
The canonical SMILES for 1-but-2-ynyl-3-methylpyrazin-2-one is CC#CCn1ccnc(C)c1=O.
What is the InChIKey of 1-but-2-ynyl-3-methylpyrazin-2-one?
The InChIKey is XSHGEWWGISQQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-3-4-6-11-7-5-10-8(2)9(11)12/h5,7H,6H2,1-2H3.
What are the key properties of 1-but-2-ynyl-3-methylpyrazin-2-one?
1-but-2-ynyl-3-methylpyrazin-2-one has a molecular weight of 162.19 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3-methylpyrazin-2-one is sourced from PubChem (CID 130571221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).