7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one

C9H7BrFNO2 — CID 153293849

IUPAC7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NC(O)C(F)c2ccc(Br)cc21
InChIInChI=1S/C9H7BrFNO2/c10-4-1-2-5-6(3-4)8(13)12-9(14)7(5)11/h1-3,7,9,14H,(H,12,13)
InChIKeyNKSPXRPJJGJQES-UHFFFAOYSA-N
MW260.06 g/mol
LogP1.52
Rot. Bonds

About 7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one

7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 153293849) has the molecular formula C9H7BrFNO2 and a molecular weight of 260.06 g/mol. Its IUPAC name is 7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID153293849
Molecular FormulaC9H7BrFNO2
Molecular Weight260.06 g/mol
Exact Mass258.96
IUPAC Name7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NC(O)C(F)c2ccc(Br)cc21
InChIInChI=1S/C9H7BrFNO2/c10-4-1-2-5-6(3-4)8(13)12-9(14)7(5)11/h1-3,7,9,14H,(H,12,13)
InChIKeyNKSPXRPJJGJQES-UHFFFAOYSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one (CID 153293849) is 7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one is O=C1NC(O)C(F)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NKSPXRPJJGJQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO2/c10-4-1-2-5-6(3-4)8(13)12-9(14)7(5)11/h1-3,7,9,14H,(H,12,13).
What are the key properties of 7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 260.06 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 153293849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).