(E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one

C9H10N2O — CID 126657356

IUPAC(E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cnc(C)cn1
InChIInChI=1S/C9H10N2O/c1-3-4-9(12)8-6-10-7(2)5-11-8/h3-6H,1-2H3/b4-3+
InChIKeyGAAIPHQMHRYNLC-ONEGZZNKSA-N
MW162.19 g/mol
LogP1.54
Rot. Bonds2

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

(E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one (PubChem CID 126657356) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is (E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one
PubChem CID126657356
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name(E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cnc(C)cn1
InChIInChI=1S/C9H10N2O/c1-3-4-9(12)8-6-10-7(2)5-11-8/h3-6H,1-2H3/b4-3+
InChIKeyGAAIPHQMHRYNLC-ONEGZZNKSA-N
XLogP1.54
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-pyrazin-2-ylbut-2-en-1-one
CID 103453450
1-pyrazin-2-ylbut-2-en-1-one
CID 175484780
2-[(Z)-but-2-en-2-yl]-5-methylpyrazine;molecular hydrogen
CID 143430257
acetaldehyde;N,5-dimethylpyrazine-2-carboxamide
CID 144521434
2-hydroxy-1-(5-methylpyrazin-2-yl)ethanone
CID 121394382
cyclopropyl-(5-methylpyrazin-2-yl)methanone
CID 118508128
5-methylpyrazine-2-carboxylic acid;1,4-xylene
CID 174881923
methylimino-(5-methylpyrazine-2-carbonyl)iminoazanium
CID 143174274
2-methyl-5-prop-1-en-2-ylpyrazine
CID 22151788
CID 67254441
CID 67254441
(1Z,3Z)-1-(5-methylpyrazin-2-yl)hexa-1,3,5-triene-1,5-diamine
CID 89178774
(5-methylpyrazin-2-yl)-(2,4,5-trimethylphenyl)methanone
CID 105105704

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one (CID 126657356) is (E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one is C/C=C/C(=O)c1cnc(C)cn1.
What is the InChIKey of (E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one?
The InChIKey is GAAIPHQMHRYNLC-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10N2O/c1-3-4-9(12)8-6-10-7(2)5-11-8/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one?
(E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one has a molecular weight of 162.19 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methylpyrazin-2-yl)but-2-en-1-one is sourced from PubChem (CID 126657356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).