3-methyl-1-pyrazin-2-ylbut-3-en-1-one

C9H10N2O — CID 79177346

IUPAC3-methyl-1-pyrazin-2-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cnccn1
InChIInChI=1S/C9H10N2O/c1-7(2)5-9(12)8-6-10-3-4-11-8/h3-4,6H,1,5H2,2H3
InChIKeyBPTMBVNLGJHPMF-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.63
Rot. Bonds3

About 3-methyl-1-pyrazin-2-ylbut-3-en-1-one

3-methyl-1-pyrazin-2-ylbut-3-en-1-one (PubChem CID 79177346) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-methyl-1-pyrazin-2-ylbut-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-pyrazin-2-ylbut-3-en-1-one
PubChem CID79177346
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name3-methyl-1-pyrazin-2-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cnccn1
InChIInChI=1S/C9H10N2O/c1-7(2)5-9(12)8-6-10-3-4-11-8/h3-4,6H,1,5H2,2H3
InChIKeyBPTMBVNLGJHPMF-UHFFFAOYSA-N
XLogP1.63
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylprop-2-enyl)pyrazine-2-carboxamide
CID 114618266
3-methyl-1-(5-methylpyrazin-2-yl)but-3-en-1-one
CID 105112464
4-methyl-1-pyrazin-2-ylpentan-1-one
CID 62620603
1-pyrazin-2-ylhexan-1-one
CID 22507174
4-methoxy-1-pyrazin-2-ylbutan-1-one
CID 62620232
4-amino-1-pyrazin-2-ylbutan-1-one
CID 116553317
4-ethylsulfonyl-1-pyrazin-2-ylbutan-1-one
CID 65098159
2-(2-methylpropylsulfanyl)-1-pyrazin-2-ylethanone
CID 65135320
N-(2-amino-2-oxoethyl)pyrazine-2-carboxamide
CID 14101204
pyrazine-2-carbothioic S-acid
CID 87249006
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
2-(1-iodoethenyl)pyrazine
CID 122605916

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrazin-2-ylbut-3-en-1-one?
The IUPAC name of 3-methyl-1-pyrazin-2-ylbut-3-en-1-one (CID 79177346) is 3-methyl-1-pyrazin-2-ylbut-3-en-1-one.
What is the SMILES notation for 3-methyl-1-pyrazin-2-ylbut-3-en-1-one?
The canonical SMILES for 3-methyl-1-pyrazin-2-ylbut-3-en-1-one is C=C(C)CC(=O)c1cnccn1.
What is the InChIKey of 3-methyl-1-pyrazin-2-ylbut-3-en-1-one?
The InChIKey is BPTMBVNLGJHPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-7(2)5-9(12)8-6-10-3-4-11-8/h3-4,6H,1,5H2,2H3.
What are the key properties of 3-methyl-1-pyrazin-2-ylbut-3-en-1-one?
3-methyl-1-pyrazin-2-ylbut-3-en-1-one has a molecular weight of 162.19 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrazin-2-ylbut-3-en-1-one is sourced from PubChem (CID 79177346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).