3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile

C21H12F2N2O — CID 171097827

IUPAC3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc3c(cc2-c2cc(F)ccc2F)C(=O)NC3)c1
InChIInChI=1S/C21H12F2N2O/c22-15-4-5-20(23)19(8-15)18-9-17-14(11-25-21(17)26)7-16(18)13-3-1-2-12(6-13)10-24/h1-9H,11H2,(H,25,26)
InChIKeyGMNPLYSPDKMNDD-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.41
Rot. Bonds2

About 3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile

3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile (PubChem CID 171097827) has the molecular formula C21H12F2N2O and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
PubChem CID171097827
Molecular FormulaC21H12F2N2O
Molecular Weight346.34 g/mol
Exact Mass346.09
IUPAC Name3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc3c(cc2-c2cc(F)ccc2F)C(=O)NC3)c1
InChIInChI=1S/C21H12F2N2O/c22-15-4-5-20(23)19(8-15)18-9-17-14(11-25-21(17)26)7-16(18)13-3-1-2-12(6-13)10-24/h1-9H,11H2,(H,25,26)
InChIKeyGMNPLYSPDKMNDD-UHFFFAOYSA-N
XLogP4.41
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile
CID 171097987
3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
CID 171098019
3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile
CID 171097900
3-(2-amino-4-fluorophenyl)benzonitrile
CID 107626378
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one
CID 171097851
6-(4-fluorophenyl)-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 171097859
3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile
CID 106514390
3-fluorobenzonitrile;hydrochloride
CID 140590350
4-fluoro-3-phenylbenzonitrile
CID 46314741
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile
CID 89401539

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile?
The IUPAC name of 3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile (CID 171097827) is 3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile.
What is the SMILES notation for 3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile?
The canonical SMILES for 3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile is N#Cc1cccc(-c2cc3c(cc2-c2cc(F)ccc2F)C(=O)NC3)c1.
What is the InChIKey of 3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile?
The InChIKey is GMNPLYSPDKMNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N2O/c22-15-4-5-20(23)19(8-15)18-9-17-14(11-25-21(17)26)7-16(18)13-3-1-2-12(6-13)10-24/h1-9H,11H2,(H,25,26).
What are the key properties of 3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile?
3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile has a molecular weight of 346.34 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile is sourced from PubChem (CID 171097827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).