5,6,7-trimethoxy-2H-isoquinolin-1-one

C12H13NO4 — CID 4644196

IUPAC5,6,7-trimethoxy-2H-isoquinolin-1-one
SMILESCOc1cc2c(=O)[nH]ccc2c(OC)c1OC
InChIInChI=1S/C12H13NO4/c1-15-9-6-8-7(4-5-13-12(8)14)10(16-2)11(9)17-3/h4-6H,1-3H3,(H,13,14)
InChIKeyDJMXYPOBEYNJDS-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.55
Rot. Bonds3

About 5,6,7-trimethoxy-2H-isoquinolin-1-one

5,6,7-trimethoxy-2H-isoquinolin-1-one (PubChem CID 4644196) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5,6,7-trimethoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5,6,7-trimethoxy-2H-isoquinolin-1-one
PubChem CID4644196
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name5,6,7-trimethoxy-2H-isoquinolin-1-one
SMILESCOc1cc2c(=O)[nH]ccc2c(OC)c1OC
InChIInChI=1S/C12H13NO4/c1-15-9-6-8-7(4-5-13-12(8)14)10(16-2)11(9)17-3/h4-6H,1-3H3,(H,13,14)
InChIKeyDJMXYPOBEYNJDS-UHFFFAOYSA-N
XLogP1.55
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-2H-isoquinolin-1-one?
The IUPAC name of 5,6,7-trimethoxy-2H-isoquinolin-1-one (CID 4644196) is 5,6,7-trimethoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 5,6,7-trimethoxy-2H-isoquinolin-1-one?
The canonical SMILES for 5,6,7-trimethoxy-2H-isoquinolin-1-one is COc1cc2c(=O)[nH]ccc2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxy-2H-isoquinolin-1-one?
The InChIKey is DJMXYPOBEYNJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-15-9-6-8-7(4-5-13-12(8)14)10(16-2)11(9)17-3/h4-6H,1-3H3,(H,13,14).
What are the key properties of 5,6,7-trimethoxy-2H-isoquinolin-1-one?
5,6,7-trimethoxy-2H-isoquinolin-1-one has a molecular weight of 235.24 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 4644196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).