8-fluoro-1-hydroxyisochromen-3-one

C9H5FO3 — CID 90968652

IUPAC8-fluoro-1-hydroxyisochromen-3-one
SMILESO=c1cc2cccc(F)c2c(O)o1
InChIInChI=1S/C9H5FO3/c10-6-3-1-2-5-4-7(11)13-9(12)8(5)6/h1-4,12H
InChIKeyLLRHETHKVLSDQZ-UHFFFAOYSA-N
MW180.13 g/mol
LogP1.64
Rot. Bonds

About 8-fluoro-1-hydroxyisochromen-3-one

8-fluoro-1-hydroxyisochromen-3-one (PubChem CID 90968652) has the molecular formula C9H5FO3 and a molecular weight of 180.13 g/mol. Its IUPAC name is 8-fluoro-1-hydroxyisochromen-3-one.

Molecular Properties

Compound Name8-fluoro-1-hydroxyisochromen-3-one
PubChem CID90968652
Molecular FormulaC9H5FO3
Molecular Weight180.13 g/mol
Exact Mass180.02
IUPAC Name8-fluoro-1-hydroxyisochromen-3-one
SMILESO=c1cc2cccc(F)c2c(O)o1
InChIInChI=1S/C9H5FO3/c10-6-3-1-2-5-4-7(11)13-9(12)8(5)6/h1-4,12H
InChIKeyLLRHETHKVLSDQZ-UHFFFAOYSA-N
XLogP1.64
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-hydroxyisochromen-3-one?
The IUPAC name of 8-fluoro-1-hydroxyisochromen-3-one (CID 90968652) is 8-fluoro-1-hydroxyisochromen-3-one.
What is the SMILES notation for 8-fluoro-1-hydroxyisochromen-3-one?
The canonical SMILES for 8-fluoro-1-hydroxyisochromen-3-one is O=c1cc2cccc(F)c2c(O)o1.
What is the InChIKey of 8-fluoro-1-hydroxyisochromen-3-one?
The InChIKey is LLRHETHKVLSDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO3/c10-6-3-1-2-5-4-7(11)13-9(12)8(5)6/h1-4,12H.
What are the key properties of 8-fluoro-1-hydroxyisochromen-3-one?
8-fluoro-1-hydroxyisochromen-3-one has a molecular weight of 180.13 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-hydroxyisochromen-3-one is sourced from PubChem (CID 90968652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).