1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one

C13H13NO2 — CID 106741641

IUPAC1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCCc2cccc(O)c21
InChIInChI=1S/C13H13NO2/c1-2-5-12(16)14-9-4-7-10-6-3-8-11(15)13(10)14/h3,6,8,15H,4,7,9H2,1H3
InChIKeyWUZSZAIGZLUUJH-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.69
Rot. Bonds

About 1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one

1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one (PubChem CID 106741641) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one
PubChem CID106741641
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCCc2cccc(O)c21
InChIInChI=1S/C13H13NO2/c1-2-5-12(16)14-9-4-7-10-6-3-8-11(15)13(10)14/h3,6,8,15H,4,7,9H2,1H3
InChIKeyWUZSZAIGZLUUJH-UHFFFAOYSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 15267724
N,N-diethyl-8-hydroxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 79161867
(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methylpiperidin-1-yl)methanone
CID 79159866
1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-methylsulfonylpropan-1-one
CID 115970115
(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methylthiophen-3-yl)methanone
CID 79807986
1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-propan-2-yloxyethanone
CID 112602907
1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxyphenyl)ethanone
CID 63214929
3-(furan-2-yl)-1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 76987242
1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-(1,2-oxazol-3-yl)ethanone
CID 75483818
(4-fluoro-2-methylphenyl)-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 115970106
(2-chloro-5-hydroxyphenyl)-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 106502280
2,3-dihydro-1,4-dioxin-5-yl-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 63215456

Frequently Asked Questions

What is the IUPAC name of 1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one?
The IUPAC name of 1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one (CID 106741641) is 1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCCc2cccc(O)c21.
What is the InChIKey of 1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one?
The InChIKey is WUZSZAIGZLUUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-5-12(16)14-9-4-7-10-6-3-8-11(15)13(10)14/h3,6,8,15H,4,7,9H2,1H3.
What are the key properties of 1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one?
1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one has a molecular weight of 215.25 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 106741641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).