6-fluoro-2H-isoquinolin-1-one

C9H6FNO — CID 45090802

IUPAC6-fluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(F)ccc12
InChIInChI=1S/C9H6FNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
InChIKeyVCCTUCDRIAEXLU-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.67
Rot. Bonds

About 6-fluoro-2H-isoquinolin-1-one

6-fluoro-2H-isoquinolin-1-one (PubChem CID 45090802) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 6-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-fluoro-2H-isoquinolin-1-one
PubChem CID45090802
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name6-fluoro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(F)ccc12
InChIInChI=1S/C9H6FNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
InChIKeyVCCTUCDRIAEXLU-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 6-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-fluoro-2H-isoquinolin-1-one (CID 45090802) is 6-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-fluoro-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(F)ccc12.
What is the InChIKey of 6-fluoro-2H-isoquinolin-1-one?
The InChIKey is VCCTUCDRIAEXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12).
What are the key properties of 6-fluoro-2H-isoquinolin-1-one?
6-fluoro-2H-isoquinolin-1-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 6-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 45090802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).