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

C11H10FNO3 — CID 82127963

IUPAC2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2c(F)cccc2C1=O
InChIInChI=1S/C11H10FNO3/c12-9-3-1-2-8-7(9)4-5-13(11(8)16)6-10(14)15/h1-3H,4-6H2,(H,14,15)
InChIKeyZMSPESITEYQZRX-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.91
Rot. Bonds2

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

2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (PubChem CID 82127963) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
PubChem CID82127963
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2c(F)cccc2C1=O
InChIInChI=1S/C11H10FNO3/c12-9-3-1-2-8-7(9)4-5-13(11(8)16)6-10(14)15/h1-3H,4-6H2,(H,14,15)
InChIKeyZMSPESITEYQZRX-UHFFFAOYSA-N
XLogP0.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid (CID 82127963) is 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is O=C(O)CN1CCc2c(F)cccc2C1=O.
What is the InChIKey of 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
The InChIKey is ZMSPESITEYQZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-9-3-1-2-8-7(9)4-5-13(11(8)16)6-10(14)15/h1-3H,4-6H2,(H,14,15).
What are the key properties of 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid?
2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid has a molecular weight of 223.20 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid is sourced from PubChem (CID 82127963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).