8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

C10H6ClFO4 — CID 114517223

IUPAC8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESO=C1OC(C(=O)O)Cc2c(F)ccc(Cl)c21
InChIInChI=1S/C10H6ClFO4/c11-5-1-2-6(12)4-3-7(9(13)14)16-10(15)8(4)5/h1-2,7H,3H2,(H,13,14)
InChIKeyTVJQVVPIULEHFX-UHFFFAOYSA-N
MW244.60 g/mol
LogP1.65
Rot. Bonds1

About 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (PubChem CID 114517223) has the molecular formula C10H6ClFO4 and a molecular weight of 244.60 g/mol. Its IUPAC name is 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID114517223
Molecular FormulaC10H6ClFO4
Molecular Weight244.60 g/mol
Exact Mass243.99
IUPAC Name8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESO=C1OC(C(=O)O)Cc2c(F)ccc(Cl)c21
InChIInChI=1S/C10H6ClFO4/c11-5-1-2-6(12)4-3-7(9(13)14)16-10(15)8(4)5/h1-2,7H,3H2,(H,13,14)
InChIKeyTVJQVVPIULEHFX-UHFFFAOYSA-N
XLogP1.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.60
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The IUPAC name of 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (CID 114517223) is 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.
What is the SMILES notation for 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The canonical SMILES for 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is O=C1OC(C(=O)O)Cc2c(F)ccc(Cl)c21.
What is the InChIKey of 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The InChIKey is TVJQVVPIULEHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFO4/c11-5-1-2-6(12)4-3-7(9(13)14)16-10(15)8(4)5/h1-2,7H,3H2,(H,13,14).
What are the key properties of 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid has a molecular weight of 244.60 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is sourced from PubChem (CID 114517223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).