(E)-1-pyrazin-2-ylbut-2-en-1-one

C8H8N2O — CID 103453450

IUPAC(E)-1-pyrazin-2-ylbut-2-en-1-one
SMILESC/C=C/C(=O)c1cnccn1
InChIInChI=1S/C8H8N2O/c1-2-3-8(11)7-6-9-4-5-10-7/h2-6H,1H3/b3-2+
InChIKeyMKJFEQIDEOGSEH-NSCUHMNNSA-N
MW148.16 g/mol
LogP1.24
Rot. Bonds2

About (E)-1-pyrazin-2-ylbut-2-en-1-one

(E)-1-pyrazin-2-ylbut-2-en-1-one (PubChem CID 103453450) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is (E)-1-pyrazin-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyrazin-2-ylbut-2-en-1-one
PubChem CID103453450
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name(E)-1-pyrazin-2-ylbut-2-en-1-one
SMILESC/C=C/C(=O)c1cnccn1
InChIInChI=1S/C8H8N2O/c1-2-3-8(11)7-6-9-4-5-10-7/h2-6H,1H3/b3-2+
InChIKeyMKJFEQIDEOGSEH-NSCUHMNNSA-N
XLogP1.24
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.24
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

1-pyrazin-2-ylbut-2-en-1-one
CID 175484780
(3-oxo-3-pyrazin-2-ylprop-1-enylidene)azanide
CID 140612761
(E)-3-(4-fluorophenyl)-1-pyrazin-2-ylprop-2-en-1-one
CID 146001170
N'-[(2E,4E)-hexa-2,4-dienoyl]pyrazine-2-carbohydrazide
CID 24618527
methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate
CID 146347189
pyrazine-2-carbothioic S-acid
CID 87249006
tetrakis(pyrazine-2-carboxylic acid);zirconium
CID 172643699
platinum(2+);bis(pyrazine-2-carboxylic acid);dichloride
CID 54591628
2-methyl-1-pyrazin-2-ylpropan-1-one
CID 538058
4-(dimethylamino)-2-pyrazin-2-ylbut-2-enal
CID 174484087
potassium;hydride;pyrazine-2-carboxylic acid
CID 174693780
2-[(E)-1-chloroprop-1-en-2-yl]pyrazine
CID 154700299

Frequently Asked Questions

What is the IUPAC name of (E)-1-pyrazin-2-ylbut-2-en-1-one?
The IUPAC name of (E)-1-pyrazin-2-ylbut-2-en-1-one (CID 103453450) is (E)-1-pyrazin-2-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-pyrazin-2-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-pyrazin-2-ylbut-2-en-1-one is C/C=C/C(=O)c1cnccn1.
What is the InChIKey of (E)-1-pyrazin-2-ylbut-2-en-1-one?
The InChIKey is MKJFEQIDEOGSEH-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O/c1-2-3-8(11)7-6-9-4-5-10-7/h2-6H,1H3/b3-2+.
What are the key properties of (E)-1-pyrazin-2-ylbut-2-en-1-one?
(E)-1-pyrazin-2-ylbut-2-en-1-one has a molecular weight of 148.16 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrazin-2-ylbut-2-en-1-one is sourced from PubChem (CID 103453450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).