8-fluoro-2H-isoquinolin-3-one

C9H6FNO — CID 59636384

IUPAC8-fluoro-2H-isoquinolin-3-one
SMILESO=c1cc2cccc(F)c2c[nH]1
InChIInChI=1S/C9H6FNO/c10-8-3-1-2-6-4-9(12)11-5-7(6)8/h1-5H,(H,11,12)
InChIKeyZMVAAIMUESJOOM-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.67
Rot. Bonds

About 8-fluoro-2H-isoquinolin-3-one

8-fluoro-2H-isoquinolin-3-one (PubChem CID 59636384) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 8-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name8-fluoro-2H-isoquinolin-3-one
PubChem CID59636384
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name8-fluoro-2H-isoquinolin-3-one
SMILESO=c1cc2cccc(F)c2c[nH]1
InChIInChI=1S/C9H6FNO/c10-8-3-1-2-6-4-9(12)11-5-7(6)8/h1-5H,(H,11,12)
InChIKeyZMVAAIMUESJOOM-UHFFFAOYSA-N
XLogP1.67
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 8-fluoro-2H-isoquinolin-3-one (CID 59636384) is 8-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 8-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 8-fluoro-2H-isoquinolin-3-one is O=c1cc2cccc(F)c2c[nH]1.
What is the InChIKey of 8-fluoro-2H-isoquinolin-3-one?
The InChIKey is ZMVAAIMUESJOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c10-8-3-1-2-6-4-9(12)11-5-7(6)8/h1-5H,(H,11,12).
What are the key properties of 8-fluoro-2H-isoquinolin-3-one?
8-fluoro-2H-isoquinolin-3-one has a molecular weight of 163.15 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 59636384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).