3-quinoxalin-2-ylprop-2-ynal

C11H6N2O — CID 22630909

IUPAC3-quinoxalin-2-ylprop-2-ynal
SMILESO=CC#Cc1cnc2ccccc2n1
InChIInChI=1S/C11H6N2O/c14-7-3-4-9-8-12-10-5-1-2-6-11(10)13-9/h1-2,5-8H
InChIKeyIUPFUMWZAUANML-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.18
Rot. Bonds

About 3-quinoxalin-2-ylprop-2-ynal

3-quinoxalin-2-ylprop-2-ynal (PubChem CID 22630909) has the molecular formula C11H6N2O and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-quinoxalin-2-ylprop-2-ynal.

Molecular Properties

Compound Name3-quinoxalin-2-ylprop-2-ynal
PubChem CID22630909
Molecular FormulaC11H6N2O
Molecular Weight182.18 g/mol
Exact Mass182.05
IUPAC Name3-quinoxalin-2-ylprop-2-ynal
SMILESO=CC#Cc1cnc2ccccc2n1
InChIInChI=1S/C11H6N2O/c14-7-3-4-9-8-12-10-5-1-2-6-11(10)13-9/h1-2,5-8H
InChIKeyIUPFUMWZAUANML-UHFFFAOYSA-N
XLogP1.18
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-quinoxalin-2-ylprop-2-ynal?
The IUPAC name of 3-quinoxalin-2-ylprop-2-ynal (CID 22630909) is 3-quinoxalin-2-ylprop-2-ynal.
What is the SMILES notation for 3-quinoxalin-2-ylprop-2-ynal?
The canonical SMILES for 3-quinoxalin-2-ylprop-2-ynal is O=CC#Cc1cnc2ccccc2n1.
What is the InChIKey of 3-quinoxalin-2-ylprop-2-ynal?
The InChIKey is IUPFUMWZAUANML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O/c14-7-3-4-9-8-12-10-5-1-2-6-11(10)13-9/h1-2,5-8H.
What are the key properties of 3-quinoxalin-2-ylprop-2-ynal?
3-quinoxalin-2-ylprop-2-ynal has a molecular weight of 182.18 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinoxalin-2-ylprop-2-ynal is sourced from PubChem (CID 22630909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).