3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one

C10H9F2NO2 — CID 149117860

IUPAC3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one
SMILESCCC1(O)NC(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C10H9F2NO2/c1-2-10(15)6-4-8(12)7(11)3-5(6)9(14)13-10/h3-4,15H,2H2,1H3,(H,13,14)
InChIKeyQYXUAZLOJAYALX-UHFFFAOYSA-N
MW213.18 g/mol
LogP1.26
Rot. Bonds1

About 3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one

3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one (PubChem CID 149117860) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one.

Molecular Properties

Compound Name3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one
PubChem CID149117860
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one
SMILESCCC1(O)NC(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C10H9F2NO2/c1-2-10(15)6-4-8(12)7(11)3-5(6)9(14)13-10/h3-4,15H,2H2,1H3,(H,13,14)
InChIKeyQYXUAZLOJAYALX-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one?
The IUPAC name of 3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one (CID 149117860) is 3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one.
What is the SMILES notation for 3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one?
The canonical SMILES for 3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one is CCC1(O)NC(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one?
The InChIKey is QYXUAZLOJAYALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-2-10(15)6-4-8(12)7(11)3-5(6)9(14)13-10/h3-4,15H,2H2,1H3,(H,13,14).
What are the key properties of 3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one?
3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one has a molecular weight of 213.18 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one is sourced from PubChem (CID 149117860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).