2,6-Dimethylisoquinolin-3-one

C11H11NO — CID 12435501

IUPAC2,6-dimethylisoquinolin-3-one
SMILESCC1=CC2=CC(=O)N(C=C2C=C1)C
InChIInChI=1S/C11H11NO/c1-8-3-4-9-7-12(2)11(13)6-10(9)5-8/h3-7H,1-2H3
InChIKeyWMZYXIVHRFFZEN-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.70
Rot. Bonds

About 2,6-Dimethylisoquinolin-3-one

2,6-Dimethylisoquinolin-3-one (PubChem CID 12435501) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2,6-dimethylisoquinolin-3-one.

Molecular Properties

Compound Name2,6-Dimethylisoquinolin-3-one
PubChem CID12435501
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name2,6-dimethylisoquinolin-3-one
SMILESCC1=CC2=CC(=O)N(C=C2C=C1)C
InChIInChI=1S/C11H11NO/c1-8-3-4-9-7-12(2)11(13)6-10(9)5-8/h3-7H,1-2H3
InChIKeyWMZYXIVHRFFZEN-UHFFFAOYSA-N
XLogP0.70
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity383

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Hydroxyisoquinoline
CID 2736554
2(1H)-Pyridinone, 1,4-dimethyl-
CID 293079
7-Methyl-2,3-dihydroisoquinolin-3-one
CID 21541258
Isoquinoline, 2,6-dihydro-2-methyl-6-oxo-
CID 23422120
N-methyl-2H-3-isoquinolone
CID 12435498
2-Ethylisoquinolin-3-one
CID 12435499
5-Ethyl-1-propylpyridin-2-one
CID 13169254
1-Vinyl-5-methyl-2-pyridone
CID 14323033
5-Acetyl-1-methylpyridin-2(1H)-one
CID 14665251
1-(2-Fluoroethyl)-5-methylpyridin-2-one
CID 84409535
1-(Difluoromethyl)-5-ethylpyridin-2-one
CID 89642072
7-Fluoro-1-hydroxy-2-methylisoquinolin-3-one
CID 91059203

Frequently Asked Questions

What is the IUPAC name of 2,6-Dimethylisoquinolin-3-one?
The IUPAC name of 2,6-Dimethylisoquinolin-3-one (CID 12435501) is 2,6-dimethylisoquinolin-3-one.
What is the SMILES notation for 2,6-Dimethylisoquinolin-3-one?
The canonical SMILES for 2,6-Dimethylisoquinolin-3-one is CC1=CC2=CC(=O)N(C=C2C=C1)C.
What is the InChIKey of 2,6-Dimethylisoquinolin-3-one?
The InChIKey is WMZYXIVHRFFZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-8-3-4-9-7-12(2)11(13)6-10(9)5-8/h3-7H,1-2H3.
What are the key properties of 2,6-Dimethylisoquinolin-3-one?
2,6-Dimethylisoquinolin-3-one has a molecular weight of 173.21 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-Dimethylisoquinolin-3-one is sourced from PubChem (CID 12435501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).