6-fluoroisochromen-3-one

C9H5FO2 — CID 56982525

IUPAC6-fluoroisochromen-3-one
SMILESO=c1cc2cc(F)ccc2co1
InChIInChI=1S/C9H5FO2/c10-8-2-1-6-5-12-9(11)4-7(6)3-8/h1-5H
InChIKeyYFZPCBWLUFGGNA-UHFFFAOYSA-N
MW164.13 g/mol
LogP1.93
Rot. Bonds

About 6-fluoroisochromen-3-one

6-fluoroisochromen-3-one (PubChem CID 56982525) has the molecular formula C9H5FO2 and a molecular weight of 164.13 g/mol. Its IUPAC name is 6-fluoroisochromen-3-one.

Molecular Properties

Compound Name6-fluoroisochromen-3-one
PubChem CID56982525
Molecular FormulaC9H5FO2
Molecular Weight164.13 g/mol
Exact Mass164.03
IUPAC Name6-fluoroisochromen-3-one
SMILESO=c1cc2cc(F)ccc2co1
InChIInChI=1S/C9H5FO2/c10-8-2-1-6-5-12-9(11)4-7(6)3-8/h1-5H
InChIKeyYFZPCBWLUFGGNA-UHFFFAOYSA-N
XLogP1.93
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.13
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoroisochromen-3-one?
The IUPAC name of 6-fluoroisochromen-3-one (CID 56982525) is 6-fluoroisochromen-3-one.
What is the SMILES notation for 6-fluoroisochromen-3-one?
The canonical SMILES for 6-fluoroisochromen-3-one is O=c1cc2cc(F)ccc2co1.
What is the InChIKey of 6-fluoroisochromen-3-one?
The InChIKey is YFZPCBWLUFGGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO2/c10-8-2-1-6-5-12-9(11)4-7(6)3-8/h1-5H.
What are the key properties of 6-fluoroisochromen-3-one?
6-fluoroisochromen-3-one has a molecular weight of 164.13 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoroisochromen-3-one is sourced from PubChem (CID 56982525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).