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

C9H7F2NO2 — CID 169092783

IUPAC4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
SMILESO=C1NC(O)C(F)(F)c2ccccc21
InChIInChI=1S/C9H7F2NO2/c10-9(11)6-4-2-1-3-5(6)7(13)12-8(9)14/h1-4,8,14H,(H,12,13)
InChIKeyMDZVADXMBBOKIE-UHFFFAOYSA-N
MW199.16 g/mol
LogP0.84
Rot. Bonds

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

4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one (PubChem CID 169092783) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is 4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
PubChem CID169092783
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
SMILESO=C1NC(O)C(F)(F)c2ccccc21
InChIInChI=1S/C9H7F2NO2/c10-9(11)6-4-2-1-3-5(6)7(13)12-8(9)14/h1-4,8,14H,(H,12,13)
InChIKeyMDZVADXMBBOKIE-UHFFFAOYSA-N
XLogP0.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one (CID 169092783) is 4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one is O=C1NC(O)C(F)(F)c2ccccc21.
What is the InChIKey of 4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The InChIKey is MDZVADXMBBOKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO2/c10-9(11)6-4-2-1-3-5(6)7(13)12-8(9)14/h1-4,8,14H,(H,12,13).
What are the key properties of 4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one has a molecular weight of 199.16 g/mol, XLogP of 0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169092783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).