methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate

C13H13NO4 — CID 167999200

IUPACmethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate
SMILESCOC(=O)C(C)OC1C=CC=C2C(=O)N=CC=C21
InChIInChI=1S/C13H13NO4/c1-8(13(16)17-2)18-11-5-3-4-10-9(11)6-7-14-12(10)15/h3-8,11H,1-2H3
InChIKeyYNOXBUGMXOFMSH-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.97
Rot. Bonds3

About methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate

methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate (PubChem CID 167999200) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate
PubChem CID167999200
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate
SMILESCOC(=O)C(C)OC1C=CC=C2C(=O)N=CC=C21
InChIInChI=1S/C13H13NO4/c1-8(13(16)17-2)18-11-5-3-4-10-9(11)6-7-14-12(10)15/h3-8,11H,1-2H3
InChIKeyYNOXBUGMXOFMSH-UHFFFAOYSA-N
XLogP0.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-5H-isoquinolin-1-one
CID 45024331
ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate
CID 74075240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate?
The IUPAC name of methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate (CID 167999200) is methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate?
The canonical SMILES for methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate is COC(=O)C(C)OC1C=CC=C2C(=O)N=CC=C21.
What is the InChIKey of methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate?
The InChIKey is YNOXBUGMXOFMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(13(16)17-2)18-11-5-3-4-10-9(11)6-7-14-12(10)15/h3-8,11H,1-2H3.
What are the key properties of methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate?
methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate has a molecular weight of 247.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate is sourced from PubChem (CID 167999200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).