2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile

C22H12FN3O — CID 171097987

IUPAC2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile
SMILESN#Cc1cccc(-c2cc3c(cc2-c2cc(F)ccc2C#N)C(=O)NC3)c1
InChIInChI=1S/C22H12FN3O/c23-17-5-4-15(11-25)19(8-17)21-9-20-16(12-26-22(20)27)7-18(21)14-3-1-2-13(6-14)10-24/h1-9H,12H2,(H,26,27)
InChIKeyLEPCREMNVGRZSC-UHFFFAOYSA-N
MW353.36 g/mol
LogP4.15
Rot. Bonds2

About 2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile

2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile (PubChem CID 171097987) has the molecular formula C22H12FN3O and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile
PubChem CID171097987
Molecular FormulaC22H12FN3O
Molecular Weight353.36 g/mol
Exact Mass353.10
IUPAC Name2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile
SMILESN#Cc1cccc(-c2cc3c(cc2-c2cc(F)ccc2C#N)C(=O)NC3)c1
InChIInChI=1S/C22H12FN3O/c23-17-5-4-15(11-25)19(8-17)21-9-20-16(12-26-22(20)27)7-18(21)14-3-1-2-13(6-14)10-24/h1-9H,12H2,(H,26,27)
InChIKeyLEPCREMNVGRZSC-UHFFFAOYSA-N
XLogP4.15
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
CID 171097827
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
4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile
CID 176572037
6-(4-fluorophenyl)-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 171097859
4-fluoro-2-pyridin-3-ylbenzonitrile
CID 46315558
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
2-(2,4-difluorophenyl)-4-fluorobenzonitrile
CID 172989811
N-[7-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-4-yl]benzamide
CID 122639188
2-(2-chloro-3-fluorophenyl)-4-fluorobenzonitrile
CID 166879385
3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile
CID 106514390

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile?
The IUPAC name of 2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile (CID 171097987) is 2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile is N#Cc1cccc(-c2cc3c(cc2-c2cc(F)ccc2C#N)C(=O)NC3)c1.
What is the InChIKey of 2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile?
The InChIKey is LEPCREMNVGRZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12FN3O/c23-17-5-4-15(11-25)19(8-17)21-9-20-16(12-26-22(20)27)7-18(21)14-3-1-2-13(6-14)10-24/h1-9H,12H2,(H,26,27).
What are the key properties of 2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile?
2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile has a molecular weight of 353.36 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 171097987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).