2-hydroxy-3-propan-2-ylisoquinolin-1-one

C12H13NO2 — CID 70833210

IUPAC2-hydroxy-3-propan-2-ylisoquinolin-1-one
SMILESCC(C)c1cc2ccccc2c(=O)n1O
InChIInChI=1S/C12H13NO2/c1-8(2)11-7-9-5-3-4-6-10(9)12(14)13(11)15/h3-8,15H,1-2H3
InChIKeyJHXBYRMENDXVHT-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.36
Rot. Bonds1

About 2-hydroxy-3-propan-2-ylisoquinolin-1-one

2-hydroxy-3-propan-2-ylisoquinolin-1-one (PubChem CID 70833210) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-hydroxy-3-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name2-hydroxy-3-propan-2-ylisoquinolin-1-one
PubChem CID70833210
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-hydroxy-3-propan-2-ylisoquinolin-1-one
SMILESCC(C)c1cc2ccccc2c(=O)n1O
InChIInChI=1S/C12H13NO2/c1-8(2)11-7-9-5-3-4-6-10(9)12(14)13(11)15/h3-8,15H,1-2H3
InChIKeyJHXBYRMENDXVHT-UHFFFAOYSA-N
XLogP2.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-propan-2-ylisoquinolin-1-one?
The IUPAC name of 2-hydroxy-3-propan-2-ylisoquinolin-1-one (CID 70833210) is 2-hydroxy-3-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 2-hydroxy-3-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 2-hydroxy-3-propan-2-ylisoquinolin-1-one is CC(C)c1cc2ccccc2c(=O)n1O.
What is the InChIKey of 2-hydroxy-3-propan-2-ylisoquinolin-1-one?
The InChIKey is JHXBYRMENDXVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8(2)11-7-9-5-3-4-6-10(9)12(14)13(11)15/h3-8,15H,1-2H3.
What are the key properties of 2-hydroxy-3-propan-2-ylisoquinolin-1-one?
2-hydroxy-3-propan-2-ylisoquinolin-1-one has a molecular weight of 203.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 70833210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).