4-quinoxalin-2-ylbut-3-yn-2-ol

C12H10N2O — CID 12993219

IUPAC4-quinoxalin-2-ylbut-3-yn-2-ol
SMILESCC(O)C#Cc1cnc2ccccc2n1
InChIInChI=1S/C12H10N2O/c1-9(15)6-7-10-8-13-11-4-2-3-5-12(11)14-10/h2-5,8-9,15H,1H3
InChIKeyKFDKUQAZTZBEJC-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.36
Rot. Bonds

About 4-quinoxalin-2-ylbut-3-yn-2-ol

4-quinoxalin-2-ylbut-3-yn-2-ol (PubChem CID 12993219) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-quinoxalin-2-ylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-quinoxalin-2-ylbut-3-yn-2-ol
PubChem CID12993219
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name4-quinoxalin-2-ylbut-3-yn-2-ol
SMILESCC(O)C#Cc1cnc2ccccc2n1
InChIInChI=1S/C12H10N2O/c1-9(15)6-7-10-8-13-11-4-2-3-5-12(11)14-10/h2-5,8-9,15H,1H3
InChIKeyKFDKUQAZTZBEJC-UHFFFAOYSA-N
XLogP1.36
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-quinoxalin-2-ylbut-3-yn-2-ol?
The IUPAC name of 4-quinoxalin-2-ylbut-3-yn-2-ol (CID 12993219) is 4-quinoxalin-2-ylbut-3-yn-2-ol.
What is the SMILES notation for 4-quinoxalin-2-ylbut-3-yn-2-ol?
The canonical SMILES for 4-quinoxalin-2-ylbut-3-yn-2-ol is CC(O)C#Cc1cnc2ccccc2n1.
What is the InChIKey of 4-quinoxalin-2-ylbut-3-yn-2-ol?
The InChIKey is KFDKUQAZTZBEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-9(15)6-7-10-8-13-11-4-2-3-5-12(11)14-10/h2-5,8-9,15H,1H3.
What are the key properties of 4-quinoxalin-2-ylbut-3-yn-2-ol?
4-quinoxalin-2-ylbut-3-yn-2-ol has a molecular weight of 198.22 g/mol, XLogP of 1.36, 0 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-yn-2-ol is sourced from PubChem (CID 12993219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).