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

C12H13NO3 — CID 14067806

IUPAC7-ethoxy-6-methoxy-2H-isoquinolin-3-one
SMILESCCOc1cc2c[nH]c(=O)cc2cc1OC
InChIInChI=1S/C12H13NO3/c1-3-16-11-5-9-7-13-12(14)6-8(9)4-10(11)15-2/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyYMCGJHAXFGFYLP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.94
Rot. Bonds3

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

7-ethoxy-6-methoxy-2H-isoquinolin-3-one (PubChem CID 14067806) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 7-ethoxy-6-methoxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-ethoxy-6-methoxy-2H-isoquinolin-3-one
PubChem CID14067806
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name7-ethoxy-6-methoxy-2H-isoquinolin-3-one
SMILESCCOc1cc2c[nH]c(=O)cc2cc1OC
InChIInChI=1S/C12H13NO3/c1-3-16-11-5-9-7-13-12(14)6-8(9)4-10(11)15-2/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyYMCGJHAXFGFYLP-UHFFFAOYSA-N
XLogP1.94
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.94
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-2H-isoquinolin-3-one?
The IUPAC name of 7-ethoxy-6-methoxy-2H-isoquinolin-3-one (CID 14067806) is 7-ethoxy-6-methoxy-2H-isoquinolin-3-one.
What is the SMILES notation for 7-ethoxy-6-methoxy-2H-isoquinolin-3-one?
The canonical SMILES for 7-ethoxy-6-methoxy-2H-isoquinolin-3-one is CCOc1cc2c[nH]c(=O)cc2cc1OC.
What is the InChIKey of 7-ethoxy-6-methoxy-2H-isoquinolin-3-one?
The InChIKey is YMCGJHAXFGFYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-11-5-9-7-13-12(14)6-8(9)4-10(11)15-2/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 7-ethoxy-6-methoxy-2H-isoquinolin-3-one?
7-ethoxy-6-methoxy-2H-isoquinolin-3-one has a molecular weight of 219.24 g/mol, XLogP of 1.94, 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-2H-isoquinolin-3-one is sourced from PubChem (CID 14067806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).