6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

C10H7FO4 — CID 54772591

IUPAC6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESO=C1OC(C(=O)O)Cc2cc(F)ccc21
InChIInChI=1S/C10H7FO4/c11-6-1-2-7-5(3-6)4-8(9(12)13)15-10(7)14/h1-3,8H,4H2,(H,12,13)
InChIKeyULGXENVTSRRYGN-UHFFFAOYSA-N
MW210.16 g/mol
LogP0.99
Rot. Bonds1

About 6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (PubChem CID 54772591) has the molecular formula C10H7FO4 and a molecular weight of 210.16 g/mol. Its IUPAC name is 6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID54772591
Molecular FormulaC10H7FO4
Molecular Weight210.16 g/mol
Exact Mass210.03
IUPAC Name6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESO=C1OC(C(=O)O)Cc2cc(F)ccc21
InChIInChI=1S/C10H7FO4/c11-6-1-2-7-5(3-6)4-8(9(12)13)15-10(7)14/h1-3,8H,4H2,(H,12,13)
InChIKeyULGXENVTSRRYGN-UHFFFAOYSA-N
XLogP0.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (CID 54772591) is 6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is O=C1OC(C(=O)O)Cc2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The InChIKey is ULGXENVTSRRYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO4/c11-6-1-2-7-5(3-6)4-8(9(12)13)15-10(7)14/h1-3,8H,4H2,(H,12,13).
What are the key properties of 6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid has a molecular weight of 210.16 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is sourced from PubChem (CID 54772591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).