7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one

C13H15NO3 — CID 10014202

IUPAC7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one
SMILESCCOc1cc2c(C)[nH]c(=O)cc2cc1OC
InChIInChI=1S/C13H15NO3/c1-4-17-12-7-10-8(2)14-13(15)6-9(10)5-11(12)16-3/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyDALHHMBTAGQKTH-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.24
Rot. Bonds3

About 7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one

7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one (PubChem CID 10014202) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one
PubChem CID10014202
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one
SMILESCCOc1cc2c(C)[nH]c(=O)cc2cc1OC
InChIInChI=1S/C13H15NO3/c1-4-17-12-7-10-8(2)14-13(15)6-9(10)5-11(12)16-3/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyDALHHMBTAGQKTH-UHFFFAOYSA-N
XLogP2.24
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one (CID 10014202) is 7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one is CCOc1cc2c(C)[nH]c(=O)cc2cc1OC.
What is the InChIKey of 7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one?
The InChIKey is DALHHMBTAGQKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-17-12-7-10-8(2)14-13(15)6-9(10)5-11(12)16-3/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one?
7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one has a molecular weight of 233.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-6-methoxy-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 10014202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).