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

C12H13Br2NO3 — CID 54587645

IUPAC4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide
SMILESBr.COc1cc2c(C)[nH]c(=O)c(Br)c2cc1OC
InChIInChI=1S/C12H12BrNO3.BrH/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);1H
InChIKeyPJOJJHBBOURKCD-UHFFFAOYSA-N
MW379.05 g/mol
LogP3.19
Rot. Bonds2

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

4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide (PubChem CID 54587645) has the molecular formula C12H13Br2NO3 and a molecular weight of 379.05 g/mol. Its IUPAC name is 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide.

Molecular Properties

Compound Name4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide
PubChem CID54587645
Molecular FormulaC12H13Br2NO3
Molecular Weight379.05 g/mol
Exact Mass376.93
IUPAC Name4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide
SMILESBr.COc1cc2c(C)[nH]c(=O)c(Br)c2cc1OC
InChIInChI=1S/C12H12BrNO3.BrH/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);1H
InChIKeyPJOJJHBBOURKCD-UHFFFAOYSA-N
XLogP3.19
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.05
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide?
The IUPAC name of 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide (CID 54587645) is 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide.
What is the SMILES notation for 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide?
The canonical SMILES for 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide is Br.COc1cc2c(C)[nH]c(=O)c(Br)c2cc1OC.
What is the InChIKey of 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide?
The InChIKey is PJOJJHBBOURKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3.BrH/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);1H.
What are the key properties of 4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide?
4-bromo-6,7-dimethoxy-1-methyl-2H-isoquinolin-3-one;hydrobromide has a molecular weight of 379.05 g/mol, XLogP of 3.19, 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;hydrobromide is sourced from PubChem (CID 54587645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).