6-bromo-7-fluoro-2H-isoquinolin-3-one

C9H5BrFNO — CID 103351518

IUPAC6-bromo-7-fluoro-2H-isoquinolin-3-one
SMILESO=c1cc2cc(Br)c(F)cc2c[nH]1
InChIInChI=1S/C9H5BrFNO/c10-7-1-5-3-9(13)12-4-6(5)2-8(7)11/h1-4H,(H,12,13)
InChIKeyAXVAJVTXYVHKGC-UHFFFAOYSA-N
MW242.05 g/mol
LogP2.43
Rot. Bonds

About 6-bromo-7-fluoro-2H-isoquinolin-3-one

6-bromo-7-fluoro-2H-isoquinolin-3-one (PubChem CID 103351518) has the molecular formula C9H5BrFNO and a molecular weight of 242.05 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-2H-isoquinolin-3-one
PubChem CID103351518
Molecular FormulaC9H5BrFNO
Molecular Weight242.05 g/mol
Exact Mass240.95
IUPAC Name6-bromo-7-fluoro-2H-isoquinolin-3-one
SMILESO=c1cc2cc(Br)c(F)cc2c[nH]1
InChIInChI=1S/C9H5BrFNO/c10-7-1-5-3-9(13)12-4-6(5)2-8(7)11/h1-4H,(H,12,13)
InChIKeyAXVAJVTXYVHKGC-UHFFFAOYSA-N
XLogP2.43
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.05
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Hydroxyisoquinoline
CID 2736554
8-Bromo-3-hydroxyisoquinoline
CID 45790178
7-Methyl-2,3-dihydroisoquinolin-3-one
CID 21541258
7-Bromo-3-hydroxyisoquinoline
CID 22268240
6-Bromo-3-hydroxyisoquinoline
CID 46739149
5-Bromo-3-hydroxyisoquinoline
CID 57368525
5-Bromo-8-chloroisoquinolin-3-ol
CID 103351524
6-Fluoroisoquinolin-3-ol
CID 21541267
4-Fluoroisoquinolin-3(2H)-one
CID 57336669
8-Fluoroisoquinolin-3-ol
CID 59636384
5-(Trifluoromethyl)isoquinolin-3-ol
CID 67520601
8-Fluoro-5-methylisoquinolin-3-ol
CID 67520712

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2H-isoquinolin-3-one?
The IUPAC name of 6-bromo-7-fluoro-2H-isoquinolin-3-one (CID 103351518) is 6-bromo-7-fluoro-2H-isoquinolin-3-one.
What is the SMILES notation for 6-bromo-7-fluoro-2H-isoquinolin-3-one?
The canonical SMILES for 6-bromo-7-fluoro-2H-isoquinolin-3-one is O=c1cc2cc(Br)c(F)cc2c[nH]1.
What is the InChIKey of 6-bromo-7-fluoro-2H-isoquinolin-3-one?
The InChIKey is AXVAJVTXYVHKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO/c10-7-1-5-3-9(13)12-4-6(5)2-8(7)11/h1-4H,(H,12,13).
What are the key properties of 6-bromo-7-fluoro-2H-isoquinolin-3-one?
6-bromo-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 242.05 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 103351518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).