4-hydroxy-1-isoquinolin-5-ylbutan-1-one

C13H13NO2 — CID 106677466

IUPAC4-hydroxy-1-isoquinolin-5-ylbutan-1-one
SMILESO=C(CCCO)c1cccc2cnccc12
InChIInChI=1S/C13H13NO2/c15-8-2-5-13(16)12-4-1-3-10-9-14-7-6-11(10)12/h1,3-4,6-7,9,15H,2,5,8H2
InChIKeyIAUWNDFPHGNIJG-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.19
Rot. Bonds4

About 4-hydroxy-1-isoquinolin-5-ylbutan-1-one

4-hydroxy-1-isoquinolin-5-ylbutan-1-one (PubChem CID 106677466) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-hydroxy-1-isoquinolin-5-ylbutan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-isoquinolin-5-ylbutan-1-one
PubChem CID106677466
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-hydroxy-1-isoquinolin-5-ylbutan-1-one
SMILESO=C(CCCO)c1cccc2cnccc12
InChIInChI=1S/C13H13NO2/c15-8-2-5-13(16)12-4-1-3-10-9-14-7-6-11(10)12/h1,3-4,6-7,9,15H,2,5,8H2
InChIKeyIAUWNDFPHGNIJG-UHFFFAOYSA-N
XLogP2.19
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-isoquinolin-5-ylbutan-1-one
CID 66047534
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
CID 116556574
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one
CID 114970896
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
3-amino-1-isoquinolin-8-ylpropan-1-one
CID 103132952
1-isoquinolin-5-yl-2-pyridin-2-ylethanone
CID 62812997
2-anilino-1-isoquinolin-5-ylethanone
CID 116555474
2-(3,5-dimethylphenyl)-1-isoquinolin-5-ylethanone
CID 62813173
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-isoquinolin-5-ylbutan-1-one?
The IUPAC name of 4-hydroxy-1-isoquinolin-5-ylbutan-1-one (CID 106677466) is 4-hydroxy-1-isoquinolin-5-ylbutan-1-one.
What is the SMILES notation for 4-hydroxy-1-isoquinolin-5-ylbutan-1-one?
The canonical SMILES for 4-hydroxy-1-isoquinolin-5-ylbutan-1-one is O=C(CCCO)c1cccc2cnccc12.
What is the InChIKey of 4-hydroxy-1-isoquinolin-5-ylbutan-1-one?
The InChIKey is IAUWNDFPHGNIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c15-8-2-5-13(16)12-4-1-3-10-9-14-7-6-11(10)12/h1,3-4,6-7,9,15H,2,5,8H2.
What are the key properties of 4-hydroxy-1-isoquinolin-5-ylbutan-1-one?
4-hydroxy-1-isoquinolin-5-ylbutan-1-one has a molecular weight of 215.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-isoquinolin-5-ylbutan-1-one is sourced from PubChem (CID 106677466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).