8-fluoro-8aH-isoquinolin-1-one

C9H6FNO — CID 75089230

IUPAC8-fluoro-8aH-isoquinolin-1-one
SMILESO=C1N=CC=C2C=CC=C(F)C12
InChIInChI=1S/C9H6FNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5,8H
InChIKeyGSUPQCJBSCTAPU-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.56
Rot. Bonds

About 8-fluoro-8aH-isoquinolin-1-one

8-fluoro-8aH-isoquinolin-1-one (PubChem CID 75089230) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 8-fluoro-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-8aH-isoquinolin-1-one
PubChem CID75089230
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name8-fluoro-8aH-isoquinolin-1-one
SMILESO=C1N=CC=C2C=CC=C(F)C12
InChIInChI=1S/C9H6FNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5,8H
InChIKeyGSUPQCJBSCTAPU-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-fluoro-5H-isoquinolin-1-one
CID 71303754
6-fluoro-8aH-isoquinolin-1-one
CID 72210889
7-(trifluoromethyl)-8aH-isoquinolin-1-one
CID 72211761
6-(trifluoromethyl)-8aH-isoquinolin-1-one
CID 72211762
6,7-Difluoro-7h-isoquinolin-1-one
CID 72212541
6-cyclopropyl-8-fluoro-8aH-isoquinolin-1-one
CID 72295287
6-bromo-8-fluoro-8aH-isoquinolin-1-one
CID 72400156
6-fluoro-8aH-isoquinolin-3-one
CID 73795662
7-fluoro-8aH-isoquinolin-1-one
CID 73877860
7,8-difluoro-4-methyl-8aH-isoquinolin-1-one
CID 77620791
7-(trifluoromethyl)-7H-isoquinolin-1-one
CID 178185920
8aH-isoquinolin-1-one
CID 45051642

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-8aH-isoquinolin-1-one?
The IUPAC name of 8-fluoro-8aH-isoquinolin-1-one (CID 75089230) is 8-fluoro-8aH-isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-8aH-isoquinolin-1-one?
The canonical SMILES for 8-fluoro-8aH-isoquinolin-1-one is O=C1N=CC=C2C=CC=C(F)C12.
What is the InChIKey of 8-fluoro-8aH-isoquinolin-1-one?
The InChIKey is GSUPQCJBSCTAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5,8H.
What are the key properties of 8-fluoro-8aH-isoquinolin-1-one?
8-fluoro-8aH-isoquinolin-1-one has a molecular weight of 163.15 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-8aH-isoquinolin-1-one is sourced from PubChem (CID 75089230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).