4-fluoro-4H-isoquinolin-1-one

C9H6FNO — CID 129217829

IUPAC4-fluoro-4H-isoquinolin-1-one
SMILESO=C1N=CC(F)c2ccccc21
InChIInChI=1S/C9H6FNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5,8H
InChIKeyJPXDCYGQAQIQHL-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.92
Rot. Bonds

About 4-fluoro-4H-isoquinolin-1-one

4-fluoro-4H-isoquinolin-1-one (PubChem CID 129217829) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 4-fluoro-4H-isoquinolin-1-one.

Molecular Properties

Compound Name4-fluoro-4H-isoquinolin-1-one
PubChem CID129217829
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name4-fluoro-4H-isoquinolin-1-one
SMILESO=C1N=CC(F)c2ccccc21
InChIInChI=1S/C9H6FNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5,8H
InChIKeyJPXDCYGQAQIQHL-UHFFFAOYSA-N
XLogP1.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4H-isoquinolin-1-one?
The IUPAC name of 4-fluoro-4H-isoquinolin-1-one (CID 129217829) is 4-fluoro-4H-isoquinolin-1-one.
What is the SMILES notation for 4-fluoro-4H-isoquinolin-1-one?
The canonical SMILES for 4-fluoro-4H-isoquinolin-1-one is O=C1N=CC(F)c2ccccc21.
What is the InChIKey of 4-fluoro-4H-isoquinolin-1-one?
The InChIKey is JPXDCYGQAQIQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5,8H.
What are the key properties of 4-fluoro-4H-isoquinolin-1-one?
4-fluoro-4H-isoquinolin-1-one has a molecular weight of 163.15 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4H-isoquinolin-1-one is sourced from PubChem (CID 129217829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).