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

C14H15NO4 — CID 74075240

IUPACethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate
SMILESCCOC(=O)C(C)OC1C=CC=C2C(=O)N=CC=C21
InChIInChI=1S/C14H15NO4/c1-3-18-14(17)9(2)19-12-6-4-5-11-10(12)7-8-15-13(11)16/h4-9,12H,3H2,1-2H3
InChIKeyQLLGNCSHIOBRLU-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.36
Rot. Bonds4

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

ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate (PubChem CID 74075240) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate
PubChem CID74075240
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate
SMILESCCOC(=O)C(C)OC1C=CC=C2C(=O)N=CC=C21
InChIInChI=1S/C14H15NO4/c1-3-18-14(17)9(2)19-12-6-4-5-11-10(12)7-8-15-13(11)16/h4-9,12H,3H2,1-2H3
InChIKeyQLLGNCSHIOBRLU-UHFFFAOYSA-N
XLogP1.36
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-5H-isoquinolin-1-one
CID 45024331
methyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate
CID 167999200

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate?
The IUPAC name of ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate (CID 74075240) is ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate.
What is the SMILES notation for ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate?
The canonical SMILES for ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate is CCOC(=O)C(C)OC1C=CC=C2C(=O)N=CC=C21.
What is the InChIKey of ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate?
The InChIKey is QLLGNCSHIOBRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-18-14(17)9(2)19-12-6-4-5-11-10(12)7-8-15-13(11)16/h4-9,12H,3H2,1-2H3.
What are the key properties of ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate?
ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate has a molecular weight of 261.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-oxo-5H-isoquinolin-5-yl)oxy]propanoate is sourced from PubChem (CID 74075240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).