7,8-difluoro-1-hydroxyisochromen-3-one

C9H4F2O3 — CID 90736509

IUPAC7,8-difluoro-1-hydroxyisochromen-3-one
SMILESO=c1cc2ccc(F)c(F)c2c(O)o1
InChIInChI=1S/C9H4F2O3/c10-5-2-1-4-3-6(12)14-9(13)7(4)8(5)11/h1-3,13H
InChIKeyIEBVPOKKBHRDDV-UHFFFAOYSA-N
MW198.12 g/mol
LogP1.78
Rot. Bonds

About 7,8-difluoro-1-hydroxyisochromen-3-one

7,8-difluoro-1-hydroxyisochromen-3-one (PubChem CID 90736509) has the molecular formula C9H4F2O3 and a molecular weight of 198.12 g/mol. Its IUPAC name is 7,8-difluoro-1-hydroxyisochromen-3-one.

Molecular Properties

Compound Name7,8-difluoro-1-hydroxyisochromen-3-one
PubChem CID90736509
Molecular FormulaC9H4F2O3
Molecular Weight198.12 g/mol
Exact Mass198.01
IUPAC Name7,8-difluoro-1-hydroxyisochromen-3-one
SMILESO=c1cc2ccc(F)c(F)c2c(O)o1
InChIInChI=1S/C9H4F2O3/c10-5-2-1-4-3-6(12)14-9(13)7(4)8(5)11/h1-3,13H
InChIKeyIEBVPOKKBHRDDV-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 7,8-difluoro-1-hydroxyisochromen-3-one?
The IUPAC name of 7,8-difluoro-1-hydroxyisochromen-3-one (CID 90736509) is 7,8-difluoro-1-hydroxyisochromen-3-one.
What is the SMILES notation for 7,8-difluoro-1-hydroxyisochromen-3-one?
The canonical SMILES for 7,8-difluoro-1-hydroxyisochromen-3-one is O=c1cc2ccc(F)c(F)c2c(O)o1.
What is the InChIKey of 7,8-difluoro-1-hydroxyisochromen-3-one?
The InChIKey is IEBVPOKKBHRDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2O3/c10-5-2-1-4-3-6(12)14-9(13)7(4)8(5)11/h1-3,13H.
What are the key properties of 7,8-difluoro-1-hydroxyisochromen-3-one?
7,8-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 7,8-difluoro-1-hydroxyisochromen-3-one is sourced from PubChem (CID 90736509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).