1-quinoxalin-5-ylbut-3-en-1-one

C12H10N2O — CID 105083186

IUPAC1-quinoxalin-5-ylbut-3-en-1-one
SMILESC=CCC(=O)c1cccc2nccnc12
InChIInChI=1S/C12H10N2O/c1-2-4-11(15)9-5-3-6-10-12(9)14-8-7-13-10/h2-3,5-8H,1,4H2
InChIKeyNFPXGLXULYSEDF-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.39
Rot. Bonds3

About 1-quinoxalin-5-ylbut-3-en-1-one

1-quinoxalin-5-ylbut-3-en-1-one (PubChem CID 105083186) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-quinoxalin-5-ylbut-3-en-1-one.

Molecular Properties

Compound Name1-quinoxalin-5-ylbut-3-en-1-one
PubChem CID105083186
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name1-quinoxalin-5-ylbut-3-en-1-one
SMILESC=CCC(=O)c1cccc2nccnc12
InChIInChI=1S/C12H10N2O/c1-2-4-11(15)9-5-3-6-10-12(9)14-8-7-13-10/h2-3,5-8H,1,4H2
InChIKeyNFPXGLXULYSEDF-UHFFFAOYSA-N
XLogP2.39
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.39
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

2-pyridin-4-yl-1-quinoxalin-5-ylethanone
CID 105110514
2-(3-methoxyphenyl)-1-quinoxalin-5-ylethanone
CID 105088635
3-cyclopentyl-1-quinoxalin-5-ylpropan-1-one
CID 114192891
1-naphthalen-1-ylbut-3-en-1-one
CID 11030731
2-(2,5-dimethylphenyl)-1-quinoxalin-5-ylethanone
CID 105081662
2-(5-bromo-2-pyridinyl)-1-quinoxalin-5-ylethanone
CID 105128796
2-(5-bromothiophen-2-yl)-1-quinoxalin-5-ylethanone
CID 105088874
1-(2-hydroxyphenyl)but-3-en-1-one
CID 68794412
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-quinoxalin-5-ylethanone
CID 105112421
1-(3-chloro-2-fluorophenyl)but-3-en-1-one
CID 64713430
2-(5-bromo-3-pyridinyl)-1-quinoxalin-5-ylethanone
CID 105128928
1-(2,3-difluorophenyl)but-3-en-1-one
CID 116659426

Frequently Asked Questions

What is the IUPAC name of 1-quinoxalin-5-ylbut-3-en-1-one?
The IUPAC name of 1-quinoxalin-5-ylbut-3-en-1-one (CID 105083186) is 1-quinoxalin-5-ylbut-3-en-1-one.
What is the SMILES notation for 1-quinoxalin-5-ylbut-3-en-1-one?
The canonical SMILES for 1-quinoxalin-5-ylbut-3-en-1-one is C=CCC(=O)c1cccc2nccnc12.
What is the InChIKey of 1-quinoxalin-5-ylbut-3-en-1-one?
The InChIKey is NFPXGLXULYSEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-2-4-11(15)9-5-3-6-10-12(9)14-8-7-13-10/h2-3,5-8H,1,4H2.
What are the key properties of 1-quinoxalin-5-ylbut-3-en-1-one?
1-quinoxalin-5-ylbut-3-en-1-one has a molecular weight of 198.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinoxalin-5-ylbut-3-en-1-one is sourced from PubChem (CID 105083186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).