5,8-difluoro-1-hydroxyisochromen-3-one

C9H4F2O3 — CID 91371025

IUPAC5,8-difluoro-1-hydroxyisochromen-3-one
SMILESO=c1cc2c(F)ccc(F)c2c(O)o1
InChIInChI=1S/C9H4F2O3/c10-5-1-2-6(11)8-4(5)3-7(12)14-9(8)13/h1-3,13H
InChIKeyBCYJBRGJMOLDIC-UHFFFAOYSA-N
MW198.12 g/mol
LogP1.78
Rot. Bonds

About 5,8-difluoro-1-hydroxyisochromen-3-one

5,8-difluoro-1-hydroxyisochromen-3-one (PubChem CID 91371025) has the molecular formula C9H4F2O3 and a molecular weight of 198.12 g/mol. Its IUPAC name is 5,8-difluoro-1-hydroxyisochromen-3-one.

Molecular Properties

Compound Name5,8-difluoro-1-hydroxyisochromen-3-one
PubChem CID91371025
Molecular FormulaC9H4F2O3
Molecular Weight198.12 g/mol
Exact Mass198.01
IUPAC Name5,8-difluoro-1-hydroxyisochromen-3-one
SMILESO=c1cc2c(F)ccc(F)c2c(O)o1
InChIInChI=1S/C9H4F2O3/c10-5-1-2-6(11)8-4(5)3-7(12)14-9(8)13/h1-3,13H
InChIKeyBCYJBRGJMOLDIC-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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Related Compounds

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5-Fluoro-1-hydroxyisochromen-3-one
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7-Fluoro-1-hydroxyisochromen-3-one
CID 90696590
7,8-Difluoro-1-hydroxyisochromen-3-one
CID 90736509
8-Fluoro-1-hydroxyisochromen-3-one
CID 90968652
6,8-Difluoro-1-hydroxyisochromen-3-one
CID 91460830
8-Fluoro-1-hydroxy-7-methoxyisochromen-3-one
CID 91481790
1-Hydroxy-8-(trifluoromethyl)isochromen-3-one
CID 123657801
3-Oxoisochromen-1-olate
CID 178342029
7-Chloro-1-hydroxyisochromen-3-one
CID 57092008
1-Hydroxy-6-methylisochromen-3-one
CID 57113988
1-Hydroxy-5,8-dihydroisochromen-3-one
CID 57153879

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-1-hydroxyisochromen-3-one?
The IUPAC name of 5,8-difluoro-1-hydroxyisochromen-3-one (CID 91371025) is 5,8-difluoro-1-hydroxyisochromen-3-one.
What is the SMILES notation for 5,8-difluoro-1-hydroxyisochromen-3-one?
The canonical SMILES for 5,8-difluoro-1-hydroxyisochromen-3-one is O=c1cc2c(F)ccc(F)c2c(O)o1.
What is the InChIKey of 5,8-difluoro-1-hydroxyisochromen-3-one?
The InChIKey is BCYJBRGJMOLDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2O3/c10-5-1-2-6(11)8-4(5)3-7(12)14-9(8)13/h1-3,13H.
What are the key properties of 5,8-difluoro-1-hydroxyisochromen-3-one?
5,8-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 5,8-difluoro-1-hydroxyisochromen-3-one is sourced from PubChem (CID 91371025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).