4-fluoro-2H-isoquinolin-3-one

C9H6FNO — CID 57336669

IUPAC4-fluoro-2H-isoquinolin-3-one
SMILESO=c1[nH]cc2ccccc2c1F
InChIInChI=1S/C9H6FNO/c10-8-7-4-2-1-3-6(7)5-11-9(8)12/h1-5H,(H,11,12)
InChIKeyDHUOVMCFGYSEEW-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.67
Rot. Bonds

About 4-fluoro-2H-isoquinolin-3-one

4-fluoro-2H-isoquinolin-3-one (PubChem CID 57336669) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 4-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-fluoro-2H-isoquinolin-3-one
PubChem CID57336669
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name4-fluoro-2H-isoquinolin-3-one
SMILESO=c1[nH]cc2ccccc2c1F
InChIInChI=1S/C9H6FNO/c10-8-7-4-2-1-3-6(7)5-11-9(8)12/h1-5H,(H,11,12)
InChIKeyDHUOVMCFGYSEEW-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 4-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 4-fluoro-2H-isoquinolin-3-one (CID 57336669) is 4-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 4-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 4-fluoro-2H-isoquinolin-3-one is O=c1[nH]cc2ccccc2c1F.
What is the InChIKey of 4-fluoro-2H-isoquinolin-3-one?
The InChIKey is DHUOVMCFGYSEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c10-8-7-4-2-1-3-6(7)5-11-9(8)12/h1-5H,(H,11,12).
What are the key properties of 4-fluoro-2H-isoquinolin-3-one?
4-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 4-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 57336669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).