4-acetyl-2-methylisoquinolin-1-one

C12H11NO2 — CID 872951

IUPAC4-acetyl-2-methylisoquinolin-1-one
SMILESCC(=O)c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C12H11NO2/c1-8(14)11-7-13(2)12(15)10-6-4-3-5-9(10)11/h3-7H,1-2H3
InChIKeyBWTVJDLQTMYNEK-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.74
Rot. Bonds1

About 4-acetyl-2-methylisoquinolin-1-one

4-acetyl-2-methylisoquinolin-1-one (PubChem CID 872951) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-acetyl-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-acetyl-2-methylisoquinolin-1-one
PubChem CID872951
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-acetyl-2-methylisoquinolin-1-one
SMILESCC(=O)c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C12H11NO2/c1-8(14)11-7-13(2)12(15)10-6-4-3-5-9(10)11/h3-7H,1-2H3
InChIKeyBWTVJDLQTMYNEK-UHFFFAOYSA-N
XLogP1.74
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methylisoquinolin-1-one?
The IUPAC name of 4-acetyl-2-methylisoquinolin-1-one (CID 872951) is 4-acetyl-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-acetyl-2-methylisoquinolin-1-one?
The canonical SMILES for 4-acetyl-2-methylisoquinolin-1-one is CC(=O)c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of 4-acetyl-2-methylisoquinolin-1-one?
The InChIKey is BWTVJDLQTMYNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8(14)11-7-13(2)12(15)10-6-4-3-5-9(10)11/h3-7H,1-2H3.
What are the key properties of 4-acetyl-2-methylisoquinolin-1-one?
4-acetyl-2-methylisoquinolin-1-one has a molecular weight of 201.22 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-methylisoquinolin-1-one is sourced from PubChem (CID 872951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).