1-quinolin-2-ylhex-4-yn-1-one

C15H13NO — CID 104803208

IUPAC1-quinolin-2-ylhex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C15H13NO/c1-2-3-4-9-15(17)14-11-10-12-7-5-6-8-13(12)16-14/h5-8,10-11H,4,9H2,1H3
InChIKeyAEURCIASBLYHHS-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.22
Rot. Bonds3

About 1-quinolin-2-ylhex-4-yn-1-one

1-quinolin-2-ylhex-4-yn-1-one (PubChem CID 104803208) has the molecular formula C15H13NO and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-quinolin-2-ylhex-4-yn-1-one.

Molecular Properties

Compound Name1-quinolin-2-ylhex-4-yn-1-one
PubChem CID104803208
Molecular FormulaC15H13NO
Molecular Weight223.27 g/mol
Exact Mass223.10
IUPAC Name1-quinolin-2-ylhex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C15H13NO/c1-2-3-4-9-15(17)14-11-10-12-7-5-6-8-13(12)16-14/h5-8,10-11H,4,9H2,1H3
InChIKeyAEURCIASBLYHHS-UHFFFAOYSA-N
XLogP3.22
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-quinolin-2-ylpent-4-yn-1-one
CID 63656915
1-quinolin-2-ylbutan-1-one
CID 14895778
3-methylsulfonyl-1-quinolin-2-ylpropan-1-one
CID 63222455
2-amino-1-quinolin-2-ylethanone
CID 23532024
3-methyl-1-quinolin-2-ylbut-3-en-1-one
CID 79177139
1,2-di(quinolin-2-yl)ethanone
CID 24973307
2-methyl-4-oxo-4-quinolin-2-ylbutanenitrile
CID 64955884
1-(6-methoxypyridazin-3-yl)hex-4-yn-1-one
CID 103373274
2-(4-ethylphenyl)-1-quinolin-2-ylethanone
CID 63409967
2-(5-ethylthiophen-2-yl)-1-quinolin-2-ylethanone
CID 63222293
3-methyl-1-quinolin-2-ylbut-2-en-1-one
CID 79190810
3-methyl-1-quinolin-2-ylhexan-1-one
CID 63222374

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-2-ylhex-4-yn-1-one?
The IUPAC name of 1-quinolin-2-ylhex-4-yn-1-one (CID 104803208) is 1-quinolin-2-ylhex-4-yn-1-one.
What is the SMILES notation for 1-quinolin-2-ylhex-4-yn-1-one?
The canonical SMILES for 1-quinolin-2-ylhex-4-yn-1-one is CC#CCCC(=O)c1ccc2ccccc2n1.
What is the InChIKey of 1-quinolin-2-ylhex-4-yn-1-one?
The InChIKey is AEURCIASBLYHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-2-3-4-9-15(17)14-11-10-12-7-5-6-8-13(12)16-14/h5-8,10-11H,4,9H2,1H3.
What are the key properties of 1-quinolin-2-ylhex-4-yn-1-one?
1-quinolin-2-ylhex-4-yn-1-one has a molecular weight of 223.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-2-ylhex-4-yn-1-one is sourced from PubChem (CID 104803208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).