1-quinolin-5-ylbut-3-yn-1-one

C13H9NO — CID 105076404

IUPAC1-quinolin-5-ylbut-3-yn-1-one
SMILESC#CCC(=O)c1cccc2ncccc12
InChIInChI=1S/C13H9NO/c1-2-5-13(15)11-6-3-8-12-10(11)7-4-9-14-12/h1,3-4,6-9H,5H2
InChIKeyHXVCRFOTMCYUML-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.44
Rot. Bonds2

About 1-quinolin-5-ylbut-3-yn-1-one

1-quinolin-5-ylbut-3-yn-1-one (PubChem CID 105076404) has the molecular formula C13H9NO and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-quinolin-5-ylbut-3-yn-1-one.

Molecular Properties

Compound Name1-quinolin-5-ylbut-3-yn-1-one
PubChem CID105076404
Molecular FormulaC13H9NO
Molecular Weight195.22 g/mol
Exact Mass195.07
IUPAC Name1-quinolin-5-ylbut-3-yn-1-one
SMILESC#CCC(=O)c1cccc2ncccc12
InChIInChI=1S/C13H9NO/c1-2-5-13(15)11-6-3-8-12-10(11)7-4-9-14-12/h1,3-4,6-9H,5H2
InChIKeyHXVCRFOTMCYUML-UHFFFAOYSA-N
XLogP2.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.44
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-4-ylbut-3-yn-1-one
CID 105076388
1-(2-methyl-3-pyridinyl)but-3-yn-1-one
CID 105076440
3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one
CID 81220780
3-methyl-1-quinolin-5-ylbut-3-en-1-one
CID 105112604
1-quinolin-5-ylhexan-1-one
CID 115789824
2-(4-aminophenyl)-1-quinolin-5-ylethanone
CID 116549569
2-(2-methylphenyl)-1-quinolin-5-ylethanone
CID 81220706
2-tert-butylsulfanyl-1-quinolin-5-ylethanone
CID 81220116
2-(4-methylphenyl)sulfanyl-1-quinolin-5-ylethanone
CID 81198020
2-(2-methoxyethoxy)-1-quinolin-5-ylethanone
CID 114032521
1-(2-chlorophenyl)-2-quinolin-5-ylethanone;hydrobromide
CID 173164108
2-(cyclopentylamino)-1-quinolin-5-ylethanone
CID 116559111

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-5-ylbut-3-yn-1-one?
The IUPAC name of 1-quinolin-5-ylbut-3-yn-1-one (CID 105076404) is 1-quinolin-5-ylbut-3-yn-1-one.
What is the SMILES notation for 1-quinolin-5-ylbut-3-yn-1-one?
The canonical SMILES for 1-quinolin-5-ylbut-3-yn-1-one is C#CCC(=O)c1cccc2ncccc12.
What is the InChIKey of 1-quinolin-5-ylbut-3-yn-1-one?
The InChIKey is HXVCRFOTMCYUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO/c1-2-5-13(15)11-6-3-8-12-10(11)7-4-9-14-12/h1,3-4,6-9H,5H2.
What are the key properties of 1-quinolin-5-ylbut-3-yn-1-one?
1-quinolin-5-ylbut-3-yn-1-one has a molecular weight of 195.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-5-ylbut-3-yn-1-one is sourced from PubChem (CID 105076404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).