6-bromo-7-fluoro-7H-isoquinolin-1-one

C9H5BrFNO — CID 156594795

IUPAC6-bromo-7-fluoro-7H-isoquinolin-1-one
SMILESO=C1N=CC=C2C=C(Br)C(F)C=C12
InChIInChI=1S/C9H5BrFNO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4,8H
InChIKeyGMYGGSHBFLUSCY-UHFFFAOYSA-N
MW242.05 g/mol
LogP2.08
Rot. Bonds

About 6-bromo-7-fluoro-7H-isoquinolin-1-one

6-bromo-7-fluoro-7H-isoquinolin-1-one (PubChem CID 156594795) has the molecular formula C9H5BrFNO and a molecular weight of 242.05 g/mol. Its IUPAC name is 6-bromo-7-fluoro-7H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-7H-isoquinolin-1-one
PubChem CID156594795
Molecular FormulaC9H5BrFNO
Molecular Weight242.05 g/mol
Exact Mass240.95
IUPAC Name6-bromo-7-fluoro-7H-isoquinolin-1-one
SMILESO=C1N=CC=C2C=C(Br)C(F)C=C12
InChIInChI=1S/C9H5BrFNO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4,8H
InChIKeyGMYGGSHBFLUSCY-UHFFFAOYSA-N
XLogP2.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.05
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-fluoro-5H-isoquinolin-1-one
CID 71303754
6,7-Difluoro-7h-isoquinolin-1-one
CID 72212541
6-bromo-8-fluoro-8aH-isoquinolin-1-one
CID 72400156
7-(trifluoromethyl)-7H-isoquinolin-1-one
CID 178185920
Isoquinolin-1(7H)-one
CID 45079456
9-Bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one
CID 141486450
12-Bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one
CID 141486452
8-bromo-8aH-isoquinolin-1-one
CID 71304076
5-bromo-5H-isoquinolin-1-one
CID 72211721
5-bromo-5H-2,6-naphthyridin-1-one
CID 72213622
7-bromo-7H-isoquinolin-1-one
CID 178185806

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-7H-isoquinolin-1-one?
The IUPAC name of 6-bromo-7-fluoro-7H-isoquinolin-1-one (CID 156594795) is 6-bromo-7-fluoro-7H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-7-fluoro-7H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-7-fluoro-7H-isoquinolin-1-one is O=C1N=CC=C2C=C(Br)C(F)C=C12.
What is the InChIKey of 6-bromo-7-fluoro-7H-isoquinolin-1-one?
The InChIKey is GMYGGSHBFLUSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4,8H.
What are the key properties of 6-bromo-7-fluoro-7H-isoquinolin-1-one?
6-bromo-7-fluoro-7H-isoquinolin-1-one has a molecular weight of 242.05 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-7H-isoquinolin-1-one is sourced from PubChem (CID 156594795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).