2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid

C11H10FNO3 — CID 174567365

IUPAC2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid
SMILESO=C(O)C(F)C1CCc2cnccc2C1=O
InChIInChI=1S/C11H10FNO3/c12-9(11(15)16)8-2-1-6-5-13-4-3-7(6)10(8)14/h3-5,8-9H,1-2H2,(H,15,16)
InChIKeyPUADDQVUYHEGSK-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.25
Rot. Bonds2

About 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid

2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid (PubChem CID 174567365) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid
PubChem CID174567365
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid
SMILESO=C(O)C(F)C1CCc2cnccc2C1=O
InChIInChI=1S/C11H10FNO3/c12-9(11(15)16)8-2-1-6-5-13-4-3-7(6)10(8)14/h3-5,8-9H,1-2H2,(H,15,16)
InChIKeyPUADDQVUYHEGSK-UHFFFAOYSA-N
XLogP1.25
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid (CID 174567365) is 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid is O=C(O)C(F)C1CCc2cnccc2C1=O.
What is the InChIKey of 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid?
The InChIKey is PUADDQVUYHEGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-9(11(15)16)8-2-1-6-5-13-4-3-7(6)10(8)14/h3-5,8-9H,1-2H2,(H,15,16).
What are the key properties of 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid?
2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid has a molecular weight of 223.20 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(5-oxo-7,8-dihydro-6H-isoquinolin-6-yl)acetic acid is sourced from PubChem (CID 174567365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).