7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one

C9H6BrF2NO2 — CID 162608542

IUPAC7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
SMILESO=C1NC(O)C(F)(F)c2ccc(Br)cc21
InChIInChI=1S/C9H6BrF2NO2/c10-4-1-2-6-5(3-4)7(14)13-8(15)9(6,11)12/h1-3,8,15H,(H,13,14)
InChIKeyBNYRFOWBDKNRQB-UHFFFAOYSA-N
MW278.05 g/mol
LogP1.60
Rot. Bonds

About 7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one

7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one (PubChem CID 162608542) has the molecular formula C9H6BrF2NO2 and a molecular weight of 278.05 g/mol. Its IUPAC name is 7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
PubChem CID162608542
Molecular FormulaC9H6BrF2NO2
Molecular Weight278.05 g/mol
Exact Mass276.95
IUPAC Name7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
SMILESO=C1NC(O)C(F)(F)c2ccc(Br)cc21
InChIInChI=1S/C9H6BrF2NO2/c10-4-1-2-6-5(3-4)7(14)13-8(15)9(6,11)12/h1-3,8,15H,(H,13,14)
InChIKeyBNYRFOWBDKNRQB-UHFFFAOYSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one (CID 162608542) is 7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one is O=C1NC(O)C(F)(F)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The InChIKey is BNYRFOWBDKNRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NO2/c10-4-1-2-6-5(3-4)7(14)13-8(15)9(6,11)12/h1-3,8,15H,(H,13,14).
What are the key properties of 7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one has a molecular weight of 278.05 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 162608542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).