1-quinoxalin-6-ylhex-4-yn-1-one

C14H12N2O — CID 104803233

IUPAC1-quinoxalin-6-ylhex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc2nccnc2c1
InChIInChI=1S/C14H12N2O/c1-2-3-4-5-14(17)11-6-7-12-13(10-11)16-9-8-15-12/h6-10H,4-5H2,1H3
InChIKeyMSDYJQKIGJPGOK-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.62
Rot. Bonds3

About 1-quinoxalin-6-ylhex-4-yn-1-one

1-quinoxalin-6-ylhex-4-yn-1-one (PubChem CID 104803233) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-quinoxalin-6-ylhex-4-yn-1-one.

Molecular Properties

Compound Name1-quinoxalin-6-ylhex-4-yn-1-one
PubChem CID104803233
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name1-quinoxalin-6-ylhex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc2nccnc2c1
InChIInChI=1S/C14H12N2O/c1-2-3-4-5-14(17)11-6-7-12-13(10-11)16-9-8-15-12/h6-10H,4-5H2,1H3
InChIKeyMSDYJQKIGJPGOK-UHFFFAOYSA-N
XLogP2.62
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
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 1-quinoxalin-6-ylhex-4-yn-1-one?
The IUPAC name of 1-quinoxalin-6-ylhex-4-yn-1-one (CID 104803233) is 1-quinoxalin-6-ylhex-4-yn-1-one.
What is the SMILES notation for 1-quinoxalin-6-ylhex-4-yn-1-one?
The canonical SMILES for 1-quinoxalin-6-ylhex-4-yn-1-one is CC#CCCC(=O)c1ccc2nccnc2c1.
What is the InChIKey of 1-quinoxalin-6-ylhex-4-yn-1-one?
The InChIKey is MSDYJQKIGJPGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-2-3-4-5-14(17)11-6-7-12-13(10-11)16-9-8-15-12/h6-10H,4-5H2,1H3.
What are the key properties of 1-quinoxalin-6-ylhex-4-yn-1-one?
1-quinoxalin-6-ylhex-4-yn-1-one has a molecular weight of 224.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinoxalin-6-ylhex-4-yn-1-one is sourced from PubChem (CID 104803233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).