2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one

C14H15NO2 — CID 115037190

IUPAC2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one
SMILESCc1cn(C2CCC2)c(=O)c2cccc(O)c12
InChIInChI=1S/C14H15NO2/c1-9-8-15(10-4-2-5-10)14(17)11-6-3-7-12(16)13(9)11/h3,6-8,10,16H,2,4-5H2,1H3
InChIKeyFGDQDZFMOHTCKF-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.74
Rot. Bonds1

About 2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one

2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one (PubChem CID 115037190) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one
PubChem CID115037190
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one
SMILESCc1cn(C2CCC2)c(=O)c2cccc(O)c12
InChIInChI=1S/C14H15NO2/c1-9-8-15(10-4-2-5-10)14(17)11-6-3-7-12(16)13(9)11/h3,6-8,10,16H,2,4-5H2,1H3
InChIKeyFGDQDZFMOHTCKF-UHFFFAOYSA-N
XLogP2.74
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one?
The IUPAC name of 2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one (CID 115037190) is 2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one.
What is the SMILES notation for 2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one?
The canonical SMILES for 2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one is Cc1cn(C2CCC2)c(=O)c2cccc(O)c12.
What is the InChIKey of 2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one?
The InChIKey is FGDQDZFMOHTCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9-8-15(10-4-2-5-10)14(17)11-6-3-7-12(16)13(9)11/h3,6-8,10,16H,2,4-5H2,1H3.
What are the key properties of 2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one?
2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one is sourced from PubChem (CID 115037190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).