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

C10H9F2NO2 — CID 91537013

IUPAC2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one
SMILESCCN1C(=O)c2cc(F)c(F)cc2C1O
InChIInChI=1S/C10H9F2NO2/c1-2-13-9(14)5-3-7(11)8(12)4-6(5)10(13)15/h3-4,9,14H,2H2,1H3
InChIKeyWVEBCCHIMVCZJJ-UHFFFAOYSA-N
MW213.18 g/mol
LogP1.43
Rot. Bonds1

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

2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one (PubChem CID 91537013) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one
PubChem CID91537013
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one
SMILESCCN1C(=O)c2cc(F)c(F)cc2C1O
InChIInChI=1S/C10H9F2NO2/c1-2-13-9(14)5-3-7(11)8(12)4-6(5)10(13)15/h3-4,9,14H,2H2,1H3
InChIKeyWVEBCCHIMVCZJJ-UHFFFAOYSA-N
XLogP1.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302
2-Cyclopropyl-3-hydroxy-3-phenyl-1-isoindolinone
CID 2971914
2-benzyl-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
CID 3240743
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
2-Benzyl-3-hydroxy-3-methyl-2,3-dihydro-isoindol-1-one
CID 650824
2-(3-Methoxypropyl)-3-oxoisoindoline-4-carboxylic acid
CID 2064477
3-Benzyl-2-cyclohexyl-3-hydroxy-1-isoindolinone
CID 2955856
2-[2-(2-Fluorophenyl)ethyl]-3-hydroxy-3-methylisoindol-1-one
CID 3237528
1-Hydroxy-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 5308695
3-Hydroxy-3-phenyl-2-(2-phenylethyl)-1-isoindolinone
CID 2974992
2-[(2-chlorophenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 5307375
N,N-Diethyl-3,6-difluorophthalamic acid
CID 688183

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one (CID 91537013) is 2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one is CCN1C(=O)c2cc(F)c(F)cc2C1O.
What is the InChIKey of 2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one?
The InChIKey is WVEBCCHIMVCZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-2-13-9(14)5-3-7(11)8(12)4-6(5)10(13)15/h3-4,9,14H,2H2,1H3.
What are the key properties of 2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one?
2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one has a molecular weight of 213.18 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6-difluoro-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 91537013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).