4-quinoxalin-2-ylbut-3-ynamide

C12H9N3O — CID 170473225

IUPAC4-quinoxalin-2-ylbut-3-ynamide
SMILESNC(=O)CC#Cc1cnc2ccccc2n1
InChIInChI=1S/C12H9N3O/c13-12(16)7-3-4-9-8-14-10-5-1-2-6-11(10)15-9/h1-2,5-6,8H,7H2,(H2,13,16)
InChIKeyYTINVHLKRDJDJL-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.86
Rot. Bonds1

About 4-quinoxalin-2-ylbut-3-ynamide

4-quinoxalin-2-ylbut-3-ynamide (PubChem CID 170473225) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-quinoxalin-2-ylbut-3-ynamide.

Molecular Properties

Compound Name4-quinoxalin-2-ylbut-3-ynamide
PubChem CID170473225
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name4-quinoxalin-2-ylbut-3-ynamide
SMILESNC(=O)CC#Cc1cnc2ccccc2n1
InChIInChI=1S/C12H9N3O/c13-12(16)7-3-4-9-8-14-10-5-1-2-6-11(10)15-9/h1-2,5-6,8H,7H2,(H2,13,16)
InChIKeyYTINVHLKRDJDJL-UHFFFAOYSA-N
XLogP0.86
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine
CID 170464484
6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170473118
4-phenanthren-9-ylbut-3-ynamide
CID 170474048
2-methyl-4-quinoxalin-2-ylbut-3-yn-2-ol
CID 45103076
4-pyrimidin-2-ylbut-3-ynamide
CID 170472431
4-(2H-indazol-3-yl)but-3-ynamide
CID 170473184
4-(1-benzothiophen-3-yl)but-3-ynamide
CID 170473170
carbonic acid;quinoxalin-2-amine
CID 174967362
4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide
CID 170472428
4-(2-fluoropyrimidin-5-yl)but-3-ynamide
CID 170472464
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
4-(4-pyridin-2-ylphenyl)but-3-ynamide
CID 170473846

Frequently Asked Questions

What is the IUPAC name of 4-quinoxalin-2-ylbut-3-ynamide?
The IUPAC name of 4-quinoxalin-2-ylbut-3-ynamide (CID 170473225) is 4-quinoxalin-2-ylbut-3-ynamide.
What is the SMILES notation for 4-quinoxalin-2-ylbut-3-ynamide?
The canonical SMILES for 4-quinoxalin-2-ylbut-3-ynamide is NC(=O)CC#Cc1cnc2ccccc2n1.
What is the InChIKey of 4-quinoxalin-2-ylbut-3-ynamide?
The InChIKey is YTINVHLKRDJDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-12(16)7-3-4-9-8-14-10-5-1-2-6-11(10)15-9/h1-2,5-6,8H,7H2,(H2,13,16).
What are the key properties of 4-quinoxalin-2-ylbut-3-ynamide?
4-quinoxalin-2-ylbut-3-ynamide has a molecular weight of 211.22 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinoxalin-2-ylbut-3-ynamide is sourced from PubChem (CID 170473225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).