6,8-difluoro-1-hydroxyisochromen-3-one

C9H4F2O3 — CID 91460830

IUPAC6,8-difluoro-1-hydroxyisochromen-3-one
SMILESO=c1cc2cc(F)cc(F)c2c(O)o1
InChIInChI=1S/C9H4F2O3/c10-5-1-4-2-7(12)14-9(13)8(4)6(11)3-5/h1-3,13H
InChIKeyDGBYXMNLLWHDFF-UHFFFAOYSA-N
MW198.12 g/mol
LogP1.78
Rot. Bonds

About 6,8-difluoro-1-hydroxyisochromen-3-one

6,8-difluoro-1-hydroxyisochromen-3-one (PubChem CID 91460830) has the molecular formula C9H4F2O3 and a molecular weight of 198.12 g/mol. Its IUPAC name is 6,8-difluoro-1-hydroxyisochromen-3-one.

Molecular Properties

Compound Name6,8-difluoro-1-hydroxyisochromen-3-one
PubChem CID91460830
Molecular FormulaC9H4F2O3
Molecular Weight198.12 g/mol
Exact Mass198.01
IUPAC Name6,8-difluoro-1-hydroxyisochromen-3-one
SMILESO=c1cc2cc(F)cc(F)c2c(O)o1
InChIInChI=1S/C9H4F2O3/c10-5-1-4-2-7(12)14-9(13)8(4)6(11)3-5/h1-3,13H
InChIKeyDGBYXMNLLWHDFF-UHFFFAOYSA-N
XLogP1.78
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.12
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1-hydroxyisochromen-3-one?
The IUPAC name of 6,8-difluoro-1-hydroxyisochromen-3-one (CID 91460830) is 6,8-difluoro-1-hydroxyisochromen-3-one.
What is the SMILES notation for 6,8-difluoro-1-hydroxyisochromen-3-one?
The canonical SMILES for 6,8-difluoro-1-hydroxyisochromen-3-one is O=c1cc2cc(F)cc(F)c2c(O)o1.
What is the InChIKey of 6,8-difluoro-1-hydroxyisochromen-3-one?
The InChIKey is DGBYXMNLLWHDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2O3/c10-5-1-4-2-7(12)14-9(13)8(4)6(11)3-5/h1-3,13H.
What are the key properties of 6,8-difluoro-1-hydroxyisochromen-3-one?
6,8-difluoro-1-hydroxyisochromen-3-one has a molecular weight of 198.12 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1-hydroxyisochromen-3-one is sourced from PubChem (CID 91460830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).