4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one

C12H12BrNO3 — CID 14067776

IUPAC4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCOc1cc2c(C)[nH]c(=O)c(Br)c2cc1OC
InChIInChI=1S/C12H12BrNO3/c1-6-7-4-9(16-2)10(17-3)5-8(7)11(13)12(15)14-6/h4-5H,1-3H3,(H,14,15)
InChIKeyVXGWHMYQIWFDQG-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.62
Rot. Bonds2

About 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one

4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one (PubChem CID 14067776) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one
PubChem CID14067776
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCOc1cc2c(C)[nH]c(=O)c(Br)c2cc1OC
InChIInChI=1S/C12H12BrNO3/c1-6-7-4-9(16-2)10(17-3)5-8(7)11(13)12(15)14-6/h4-5H,1-3H3,(H,14,15)
InChIKeyVXGWHMYQIWFDQG-UHFFFAOYSA-N
XLogP2.62
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-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 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one (CID 14067776) is 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one is COc1cc2c(C)[nH]c(=O)c(Br)c2cc1OC.
What is the InChIKey of 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The InChIKey is VXGWHMYQIWFDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-6-7-4-9(16-2)10(17-3)5-8(7)11(13)12(15)14-6/h4-5H,1-3H3,(H,14,15).
What are the key properties of 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one?
4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one has a molecular weight of 298.14 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 14067776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).