2-(2-hydroxyethyl)-5-methylisoquinolin-1-one

C12H13NO2 — CID 58270417

IUPAC2-(2-hydroxyethyl)-5-methylisoquinolin-1-one
SMILESCc1cccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C12H13NO2/c1-9-3-2-4-11-10(9)5-6-13(7-8-14)12(11)15/h2-6,14H,7-8H2,1H3
InChIKeyVHDCLEFVBHEMGR-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.30
Rot. Bonds2

About 2-(2-hydroxyethyl)-5-methylisoquinolin-1-one

2-(2-hydroxyethyl)-5-methylisoquinolin-1-one (PubChem CID 58270417) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-methylisoquinolin-1-one
PubChem CID58270417
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(2-hydroxyethyl)-5-methylisoquinolin-1-one
SMILESCc1cccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C12H13NO2/c1-9-3-2-4-11-10(9)5-6-13(7-8-14)12(11)15/h2-6,14H,7-8H2,1H3
InChIKeyVHDCLEFVBHEMGR-UHFFFAOYSA-N
XLogP1.30
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-5-methylisoquinolin-1-one?
The IUPAC name of 2-(2-hydroxyethyl)-5-methylisoquinolin-1-one (CID 58270417) is 2-(2-hydroxyethyl)-5-methylisoquinolin-1-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-5-methylisoquinolin-1-one?
The canonical SMILES for 2-(2-hydroxyethyl)-5-methylisoquinolin-1-one is Cc1cccc2c(=O)n(CCO)ccc12.
What is the InChIKey of 2-(2-hydroxyethyl)-5-methylisoquinolin-1-one?
The InChIKey is VHDCLEFVBHEMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-3-2-4-11-10(9)5-6-13(7-8-14)12(11)15/h2-6,14H,7-8H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-5-methylisoquinolin-1-one?
2-(2-hydroxyethyl)-5-methylisoquinolin-1-one has a molecular weight of 203.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-methylisoquinolin-1-one is sourced from PubChem (CID 58270417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).