3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile

C22H14F2N2O — CID 171098019

IUPAC3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
SMILESCc1cc(-c2cc3c(cc2-c2cccc(C#N)c2)CNC3=O)c(F)cc1F
InChIInChI=1S/C22H14F2N2O/c1-12-5-19(21(24)9-20(12)23)18-8-17-15(11-26-22(17)27)7-16(18)14-4-2-3-13(6-14)10-25/h2-9H,11H2,1H3,(H,26,27)
InChIKeyQGORFUCBTRLTFR-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.72
Rot. Bonds2

About 3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile

3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile (PubChem CID 171098019) has the molecular formula C22H14F2N2O and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
PubChem CID171098019
Molecular FormulaC22H14F2N2O
Molecular Weight360.36 g/mol
Exact Mass360.11
IUPAC Name3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
SMILESCc1cc(-c2cc3c(cc2-c2cccc(C#N)c2)CNC3=O)c(F)cc1F
InChIInChI=1S/C22H14F2N2O/c1-12-5-19(21(24)9-20(12)23)18-8-17-15(11-26-22(17)27)7-16(18)14-4-2-3-13(6-14)10-25/h2-9H,11H2,1H3,(H,26,27)
InChIKeyQGORFUCBTRLTFR-UHFFFAOYSA-N
XLogP4.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile?
The IUPAC name of 3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile (CID 171098019) is 3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile.
What is the SMILES notation for 3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile?
The canonical SMILES for 3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile is Cc1cc(-c2cc3c(cc2-c2cccc(C#N)c2)CNC3=O)c(F)cc1F.
What is the InChIKey of 3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile?
The InChIKey is QGORFUCBTRLTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O/c1-12-5-19(21(24)9-20(12)23)18-8-17-15(11-26-22(17)27)7-16(18)14-4-2-3-13(6-14)10-25/h2-9H,11H2,1H3,(H,26,27).
What are the key properties of 3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile?
3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile has a molecular weight of 360.36 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile is sourced from PubChem (CID 171098019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).