ethyl 4-(1-oxoisoquinolin-2-yl)butanoate

C15H17NO3 — CID 10515426

IUPACethyl 4-(1-oxoisoquinolin-2-yl)butanoate
SMILESCCOC(=O)CCCn1ccc2ccccc2c1=O
InChIInChI=1S/C15H17NO3/c1-2-19-14(17)8-5-10-16-11-9-12-6-3-4-7-13(12)15(16)18/h3-4,6-7,9,11H,2,5,8,10H2,1H3
InChIKeyJGZUVDLUCGJZID-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.34
Rot. Bonds5

About ethyl 4-(1-oxoisoquinolin-2-yl)butanoate

ethyl 4-(1-oxoisoquinolin-2-yl)butanoate (PubChem CID 10515426) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 4-(1-oxoisoquinolin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1-oxoisoquinolin-2-yl)butanoate
PubChem CID10515426
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 4-(1-oxoisoquinolin-2-yl)butanoate
SMILESCCOC(=O)CCCn1ccc2ccccc2c1=O
InChIInChI=1S/C15H17NO3/c1-2-19-14(17)8-5-10-16-11-9-12-6-3-4-7-13(12)15(16)18/h3-4,6-7,9,11H,2,5,8,10H2,1H3
InChIKeyJGZUVDLUCGJZID-UHFFFAOYSA-N
XLogP2.34
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-oxoisoquinolin-2-yl)butanoate?
The IUPAC name of ethyl 4-(1-oxoisoquinolin-2-yl)butanoate (CID 10515426) is ethyl 4-(1-oxoisoquinolin-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(1-oxoisoquinolin-2-yl)butanoate?
The canonical SMILES for ethyl 4-(1-oxoisoquinolin-2-yl)butanoate is CCOC(=O)CCCn1ccc2ccccc2c1=O.
What is the InChIKey of ethyl 4-(1-oxoisoquinolin-2-yl)butanoate?
The InChIKey is JGZUVDLUCGJZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-19-14(17)8-5-10-16-11-9-12-6-3-4-7-13(12)15(16)18/h3-4,6-7,9,11H,2,5,8,10H2,1H3.
What are the key properties of ethyl 4-(1-oxoisoquinolin-2-yl)butanoate?
ethyl 4-(1-oxoisoquinolin-2-yl)butanoate has a molecular weight of 259.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-oxoisoquinolin-2-yl)butanoate is sourced from PubChem (CID 10515426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).