7-(trifluoromethoxy)-2H-isoquinolin-3-one

C10H6F3NO2 — CID 67520444

IUPAC7-(trifluoromethoxy)-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(OC(F)(F)F)cc2c[nH]1
InChIInChI=1S/C10H6F3NO2/c11-10(12,13)16-8-2-1-6-4-9(15)14-5-7(6)3-8/h1-5H,(H,14,15)
InChIKeyNQOLDAAGOOQJHC-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.43
Rot. Bonds1

About 7-(trifluoromethoxy)-2H-isoquinolin-3-one

7-(trifluoromethoxy)-2H-isoquinolin-3-one (PubChem CID 67520444) has the molecular formula C10H6F3NO2 and a molecular weight of 229.16 g/mol. Its IUPAC name is 7-(trifluoromethoxy)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-(trifluoromethoxy)-2H-isoquinolin-3-one
PubChem CID67520444
Molecular FormulaC10H6F3NO2
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name7-(trifluoromethoxy)-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(OC(F)(F)F)cc2c[nH]1
InChIInChI=1S/C10H6F3NO2/c11-10(12,13)16-8-2-1-6-4-9(15)14-5-7(6)3-8/h1-5H,(H,14,15)
InChIKeyNQOLDAAGOOQJHC-UHFFFAOYSA-N
XLogP2.43
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethoxy)-2H-isoquinolin-3-one?
The IUPAC name of 7-(trifluoromethoxy)-2H-isoquinolin-3-one (CID 67520444) is 7-(trifluoromethoxy)-2H-isoquinolin-3-one.
What is the SMILES notation for 7-(trifluoromethoxy)-2H-isoquinolin-3-one?
The canonical SMILES for 7-(trifluoromethoxy)-2H-isoquinolin-3-one is O=c1cc2ccc(OC(F)(F)F)cc2c[nH]1.
What is the InChIKey of 7-(trifluoromethoxy)-2H-isoquinolin-3-one?
The InChIKey is NQOLDAAGOOQJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-2-1-6-4-9(15)14-5-7(6)3-8/h1-5H,(H,14,15).
What are the key properties of 7-(trifluoromethoxy)-2H-isoquinolin-3-one?
7-(trifluoromethoxy)-2H-isoquinolin-3-one has a molecular weight of 229.16 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethoxy)-2H-isoquinolin-3-one is sourced from PubChem (CID 67520444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).