2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid

C11H9F2NO3 — CID 82279707

IUPAC2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2c(F)ccc(F)c2C1=O
InChIInChI=1S/C11H9F2NO3/c12-7-1-2-8(13)10-6(7)3-4-14(11(10)17)5-9(15)16/h1-2H,3-5H2,(H,15,16)
InChIKeyUGHIORDLQCGYBR-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.05
Rot. Bonds2

About 2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid

2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (PubChem CID 82279707) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is 2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
PubChem CID82279707
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2c(F)ccc(F)c2C1=O
InChIInChI=1S/C11H9F2NO3/c12-7-1-2-8(13)10-6(7)3-4-14(11(10)17)5-9(15)16/h1-2H,3-5H2,(H,15,16)
InChIKeyUGHIORDLQCGYBR-UHFFFAOYSA-N
XLogP1.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (CID 82279707) is 2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is O=C(O)CN1CCc2c(F)ccc(F)c2C1=O.
What is the InChIKey of 2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The InChIKey is UGHIORDLQCGYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c12-7-1-2-8(13)10-6(7)3-4-14(11(10)17)5-9(15)16/h1-2H,3-5H2,(H,15,16).
What are the key properties of 2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid has a molecular weight of 241.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-difluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is sourced from PubChem (CID 82279707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).