2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid

C15H17NO3 — CID 82063030

IUPAC2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid
SMILESCCc1ccc2c(=O)n(C(CC)C(=O)O)ccc2c1
InChIInChI=1S/C15H17NO3/c1-3-10-5-6-12-11(9-10)7-8-16(14(12)17)13(4-2)15(18)19/h5-9,13H,3-4H2,1-2H3,(H,18,19)
InChIKeyIJASZXDQTSXNJW-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.60
Rot. Bonds4

About 2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid

2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid (PubChem CID 82063030) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid
PubChem CID82063030
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid
SMILESCCc1ccc2c(=O)n(C(CC)C(=O)O)ccc2c1
InChIInChI=1S/C15H17NO3/c1-3-10-5-6-12-11(9-10)7-8-16(14(12)17)13(4-2)15(18)19/h5-9,13H,3-4H2,1-2H3,(H,18,19)
InChIKeyIJASZXDQTSXNJW-UHFFFAOYSA-N
XLogP2.60
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid?
The IUPAC name of 2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid (CID 82063030) is 2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid.
What is the SMILES notation for 2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid?
The canonical SMILES for 2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid is CCc1ccc2c(=O)n(C(CC)C(=O)O)ccc2c1.
What is the InChIKey of 2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid?
The InChIKey is IJASZXDQTSXNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-10-5-6-12-11(9-10)7-8-16(14(12)17)13(4-2)15(18)19/h5-9,13H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid?
2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-1-oxoisoquinolin-2-yl)butanoic acid is sourced from PubChem (CID 82063030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).