4-(hydroxymethyl)-2-methylisoquinolin-1-one

C11H11NO2 — CID 67474113

IUPAC4-(hydroxymethyl)-2-methylisoquinolin-1-one
SMILESCn1cc(CO)c2ccccc2c1=O
InChIInChI=1S/C11H11NO2/c1-12-6-8(7-13)9-4-2-3-5-10(9)11(12)14/h2-6,13H,7H2,1H3
InChIKeyOQSAGABVMXSDRC-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.03
Rot. Bonds1

About 4-(hydroxymethyl)-2-methylisoquinolin-1-one

4-(hydroxymethyl)-2-methylisoquinolin-1-one (PubChem CID 67474113) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-methylisoquinolin-1-one
PubChem CID67474113
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-(hydroxymethyl)-2-methylisoquinolin-1-one
SMILESCn1cc(CO)c2ccccc2c1=O
InChIInChI=1S/C11H11NO2/c1-12-6-8(7-13)9-4-2-3-5-10(9)11(12)14/h2-6,13H,7H2,1H3
InChIKeyOQSAGABVMXSDRC-UHFFFAOYSA-N
XLogP1.03
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(hydroxymethyl)-2-methylisoquinolin-1-one (CID 67474113) is 4-(hydroxymethyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(hydroxymethyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(hydroxymethyl)-2-methylisoquinolin-1-one is Cn1cc(CO)c2ccccc2c1=O.
What is the InChIKey of 4-(hydroxymethyl)-2-methylisoquinolin-1-one?
The InChIKey is OQSAGABVMXSDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-12-6-8(7-13)9-4-2-3-5-10(9)11(12)14/h2-6,13H,7H2,1H3.
What are the key properties of 4-(hydroxymethyl)-2-methylisoquinolin-1-one?
4-(hydroxymethyl)-2-methylisoquinolin-1-one has a molecular weight of 189.21 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 67474113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).