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

C9H5ClFNO — CID 67520991

IUPAC6-chloro-8-fluoro-2H-isoquinolin-3-one
SMILESO=c1cc2cc(Cl)cc(F)c2c[nH]1
InChIInChI=1S/C9H5ClFNO/c10-6-1-5-2-9(13)12-4-7(5)8(11)3-6/h1-4H,(H,12,13)
InChIKeyQFBPGINQACPMOW-UHFFFAOYSA-N
MW197.60 g/mol
LogP2.32
Rot. Bonds

About 6-chloro-8-fluoro-2H-isoquinolin-3-one

6-chloro-8-fluoro-2H-isoquinolin-3-one (PubChem CID 67520991) has the molecular formula C9H5ClFNO and a molecular weight of 197.60 g/mol. Its IUPAC name is 6-chloro-8-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-chloro-8-fluoro-2H-isoquinolin-3-one
PubChem CID67520991
Molecular FormulaC9H5ClFNO
Molecular Weight197.60 g/mol
Exact Mass197.00
IUPAC Name6-chloro-8-fluoro-2H-isoquinolin-3-one
SMILESO=c1cc2cc(Cl)cc(F)c2c[nH]1
InChIInChI=1S/C9H5ClFNO/c10-6-1-5-2-9(13)12-4-7(5)8(11)3-6/h1-4H,(H,12,13)
InChIKeyQFBPGINQACPMOW-UHFFFAOYSA-N
XLogP2.32
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.60
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Hydroxyisoquinoline
CID 2736554
2,3,5,6,7,8-Hexahydroisoquinolin-3-one
CID 14494728
7-Methyl-2,3-dihydroisoquinolin-3-one
CID 21541258
5-[chloro(difluoro)methyl]-1H-pyridin-2-one
CID 2315451
6-Fluoroisoquinolin-3-ol
CID 21541267
4-Fluoroisoquinolin-3(2H)-one
CID 57336669
5-fluoro-4-propan-2-yl-1H-pyridin-2-one
CID 58333456
8-Fluoroisoquinolin-3-ol
CID 59636384
5-(Trifluoromethyl)isoquinolin-3-ol
CID 67520601
8-Fluoro-5-methylisoquinolin-3-ol
CID 67520712
5-Chloro-6,8-difluoroisoquinolin-3-ol
CID 67520742
8-chloro-6-fluoro-2H-isoquinolin-3-one
CID 67520896

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 6-chloro-8-fluoro-2H-isoquinolin-3-one (CID 67520991) is 6-chloro-8-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 6-chloro-8-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 6-chloro-8-fluoro-2H-isoquinolin-3-one is O=c1cc2cc(Cl)cc(F)c2c[nH]1.
What is the InChIKey of 6-chloro-8-fluoro-2H-isoquinolin-3-one?
The InChIKey is QFBPGINQACPMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO/c10-6-1-5-2-9(13)12-4-7(5)8(11)3-6/h1-4H,(H,12,13).
What are the key properties of 6-chloro-8-fluoro-2H-isoquinolin-3-one?
6-chloro-8-fluoro-2H-isoquinolin-3-one has a molecular weight of 197.60 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 67520991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).