5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one

C12H13NO3 — CID 14067802

IUPAC5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCOc1ccc2c(C)[nH]c(=O)cc2c1OC
InChIInChI=1S/C12H13NO3/c1-7-8-4-5-10(15-2)12(16-3)9(8)6-11(14)13-7/h4-6H,1-3H3,(H,13,14)
InChIKeyZJAMXTJFXVBPPL-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.85
Rot. Bonds2

About 5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one

5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one (PubChem CID 14067802) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one
PubChem CID14067802
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one
SMILESCOc1ccc2c(C)[nH]c(=O)cc2c1OC
InChIInChI=1S/C12H13NO3/c1-7-8-4-5-10(15-2)12(16-3)9(8)6-11(14)13-7/h4-6H,1-3H3,(H,13,14)
InChIKeyZJAMXTJFXVBPPL-UHFFFAOYSA-N
XLogP1.85
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one (CID 14067802) is 5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one is COc1ccc2c(C)[nH]c(=O)cc2c1OC.
What is the InChIKey of 5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one?
The InChIKey is ZJAMXTJFXVBPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-8-4-5-10(15-2)12(16-3)9(8)6-11(14)13-7/h4-6H,1-3H3,(H,13,14).
What are the key properties of 5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one?
5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one has a molecular weight of 219.24 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 14067802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).