6-fluoro-1H-isochromen-4-one

C9H7FO2 — CID 123134507

IUPAC6-fluoro-1H-isochromen-4-one
SMILESO=C1COCc2ccc(F)cc21
InChIInChI=1S/C9H7FO2/c10-7-2-1-6-4-12-5-9(11)8(6)3-7/h1-3H,4-5H2
InChIKeyZJJRDMLDGKRMAD-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.54
Rot. Bonds

About 6-fluoro-1H-isochromen-4-one

6-fluoro-1H-isochromen-4-one (PubChem CID 123134507) has the molecular formula C9H7FO2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 6-fluoro-1H-isochromen-4-one.

Molecular Properties

Compound Name6-fluoro-1H-isochromen-4-one
PubChem CID123134507
Molecular FormulaC9H7FO2
Molecular Weight166.15 g/mol
Exact Mass166.04
IUPAC Name6-fluoro-1H-isochromen-4-one
SMILESO=C1COCc2ccc(F)cc21
InChIInChI=1S/C9H7FO2/c10-7-2-1-6-4-12-5-9(11)8(6)3-7/h1-3H,4-5H2
InChIKeyZJJRDMLDGKRMAD-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1H-isochromen-4-one?
The IUPAC name of 6-fluoro-1H-isochromen-4-one (CID 123134507) is 6-fluoro-1H-isochromen-4-one.
What is the SMILES notation for 6-fluoro-1H-isochromen-4-one?
The canonical SMILES for 6-fluoro-1H-isochromen-4-one is O=C1COCc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-1H-isochromen-4-one?
The InChIKey is ZJJRDMLDGKRMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO2/c10-7-2-1-6-4-12-5-9(11)8(6)3-7/h1-3H,4-5H2.
What are the key properties of 6-fluoro-1H-isochromen-4-one?
6-fluoro-1H-isochromen-4-one has a molecular weight of 166.15 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1H-isochromen-4-one is sourced from PubChem (CID 123134507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).