1-(1,6-dimethylisoquinolin-5-yl)ethanone

C13H13NO — CID 115021724

IUPAC1-(1,6-dimethylisoquinolin-5-yl)ethanone
SMILESCC(=O)c1c(C)ccc2c(C)nccc12
InChIInChI=1S/C13H13NO/c1-8-4-5-11-9(2)14-7-6-12(11)13(8)10(3)15/h4-7H,1-3H3
InChIKeyDDZOSZXUIFGHNG-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.05
Rot. Bonds1

About 1-(1,6-dimethylisoquinolin-5-yl)ethanone

1-(1,6-dimethylisoquinolin-5-yl)ethanone (PubChem CID 115021724) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(1,6-dimethylisoquinolin-5-yl)ethanone.

Molecular Properties

Compound Name1-(1,6-dimethylisoquinolin-5-yl)ethanone
PubChem CID115021724
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-(1,6-dimethylisoquinolin-5-yl)ethanone
SMILESCC(=O)c1c(C)ccc2c(C)nccc12
InChIInChI=1S/C13H13NO/c1-8-4-5-11-9(2)14-7-6-12(11)13(8)10(3)15/h4-7H,1-3H3
InChIKeyDDZOSZXUIFGHNG-UHFFFAOYSA-N
XLogP3.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1,6-dimethylisoquinolin-5-yl)ethanone 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 1-(1,6-dimethylisoquinolin-5-yl)ethanone?
The IUPAC name of 1-(1,6-dimethylisoquinolin-5-yl)ethanone (CID 115021724) is 1-(1,6-dimethylisoquinolin-5-yl)ethanone.
What is the SMILES notation for 1-(1,6-dimethylisoquinolin-5-yl)ethanone?
The canonical SMILES for 1-(1,6-dimethylisoquinolin-5-yl)ethanone is CC(=O)c1c(C)ccc2c(C)nccc12.
What is the InChIKey of 1-(1,6-dimethylisoquinolin-5-yl)ethanone?
The InChIKey is DDZOSZXUIFGHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-8-4-5-11-9(2)14-7-6-12(11)13(8)10(3)15/h4-7H,1-3H3.
What are the key properties of 1-(1,6-dimethylisoquinolin-5-yl)ethanone?
1-(1,6-dimethylisoquinolin-5-yl)ethanone has a molecular weight of 199.25 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dimethylisoquinolin-5-yl)ethanone is sourced from PubChem (CID 115021724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).