4,4-difluoroisoquinolin-1-one

C9H5F2NO — CID 91492793

IUPAC4,4-difluoroisoquinolin-1-one
SMILESO=C1N=CC(F)(F)c2ccccc21
InChIInChI=1S/C9H5F2NO/c10-9(11)5-12-8(13)6-3-1-2-4-7(6)9/h1-5H
InChIKeyLYFNLBANRSYXML-UHFFFAOYSA-N
MW181.14 g/mol
LogP2.00
Rot. Bonds

About 4,4-difluoroisoquinolin-1-one

4,4-difluoroisoquinolin-1-one (PubChem CID 91492793) has the molecular formula C9H5F2NO and a molecular weight of 181.14 g/mol. Its IUPAC name is 4,4-difluoroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-difluoroisoquinolin-1-one
PubChem CID91492793
Molecular FormulaC9H5F2NO
Molecular Weight181.14 g/mol
Exact Mass181.03
IUPAC Name4,4-difluoroisoquinolin-1-one
SMILESO=C1N=CC(F)(F)c2ccccc21
InChIInChI=1S/C9H5F2NO/c10-9(11)5-12-8(13)6-3-1-2-4-7(6)9/h1-5H
InChIKeyLYFNLBANRSYXML-UHFFFAOYSA-N
XLogP2.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoroisoquinolin-1-one?
The IUPAC name of 4,4-difluoroisoquinolin-1-one (CID 91492793) is 4,4-difluoroisoquinolin-1-one.
What is the SMILES notation for 4,4-difluoroisoquinolin-1-one?
The canonical SMILES for 4,4-difluoroisoquinolin-1-one is O=C1N=CC(F)(F)c2ccccc21.
What is the InChIKey of 4,4-difluoroisoquinolin-1-one?
The InChIKey is LYFNLBANRSYXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO/c10-9(11)5-12-8(13)6-3-1-2-4-7(6)9/h1-5H.
What are the key properties of 4,4-difluoroisoquinolin-1-one?
4,4-difluoroisoquinolin-1-one has a molecular weight of 181.14 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoroisoquinolin-1-one is sourced from PubChem (CID 91492793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).