2,4,6-trimethylisoquinolin-1-one

C12H13NO — CID 59073854

IUPAC2,4,6-trimethylisoquinolin-1-one
SMILESCc1ccc2c(=O)n(C)cc(C)c2c1
InChIInChI=1S/C12H13NO/c1-8-4-5-10-11(6-8)9(2)7-13(3)12(10)14/h4-7H,1-3H3
InChIKeyCEBKXFBTSOQXMD-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.16
Rot. Bonds

About 2,4,6-trimethylisoquinolin-1-one

2,4,6-trimethylisoquinolin-1-one (PubChem CID 59073854) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2,4,6-trimethylisoquinolin-1-one.

Molecular Properties

Compound Name2,4,6-trimethylisoquinolin-1-one
PubChem CID59073854
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2,4,6-trimethylisoquinolin-1-one
SMILESCc1ccc2c(=O)n(C)cc(C)c2c1
InChIInChI=1S/C12H13NO/c1-8-4-5-10-11(6-8)9(2)7-13(3)12(10)14/h4-7H,1-3H3
InChIKeyCEBKXFBTSOQXMD-UHFFFAOYSA-N
XLogP2.16
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4,6-trimethylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethylisoquinolin-1-one?
The IUPAC name of 2,4,6-trimethylisoquinolin-1-one (CID 59073854) is 2,4,6-trimethylisoquinolin-1-one.
What is the SMILES notation for 2,4,6-trimethylisoquinolin-1-one?
The canonical SMILES for 2,4,6-trimethylisoquinolin-1-one is Cc1ccc2c(=O)n(C)cc(C)c2c1.
What is the InChIKey of 2,4,6-trimethylisoquinolin-1-one?
The InChIKey is CEBKXFBTSOQXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-4-5-10-11(6-8)9(2)7-13(3)12(10)14/h4-7H,1-3H3.
What are the key properties of 2,4,6-trimethylisoquinolin-1-one?
2,4,6-trimethylisoquinolin-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethylisoquinolin-1-one is sourced from PubChem (CID 59073854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).