3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one

C10H12N2O — CID 105112464

IUPAC3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1cnc(C)cn1
InChIInChI=1S/C10H12N2O/c1-7(2)4-10(13)9-6-11-8(3)5-12-9/h5-6H,1,4H2,2-3H3
InChIKeyXGMJBBYLBININV-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.93
Rot. Bonds3

About 3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one

3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one (PubChem CID 105112464) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one
PubChem CID105112464
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1cnc(C)cn1
InChIInChI=1S/C10H12N2O/c1-7(2)4-10(13)9-6-11-8(3)5-12-9/h5-6H,1,4H2,2-3H3
InChIKeyXGMJBBYLBININV-UHFFFAOYSA-N
XLogP1.93
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one (CID 105112464) is 3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one is C=C(C)CC(=O)c1cnc(C)cn1.
What is the InChIKey of 3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one?
The InChIKey is XGMJBBYLBININV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(2)4-10(13)9-6-11-8(3)5-12-9/h5-6H,1,4H2,2-3H3.
What are the key properties of 3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one?
3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one has a molecular weight of 176.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one is sourced from PubChem (CID 105112464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).