4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile

C22H14BrClN2O2 — CID 135281608

IUPAC4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3cc(Br)ccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14BrClN2O2/c23-17-7-10-20-19(11-17)21(27)26(13-15-3-1-14(12-25)2-4-15)22(20,28)16-5-8-18(24)9-6-16/h1-11,28H,13H2
InChIKeyXGSNMSATTVHCRM-UHFFFAOYSA-N
MW453.72 g/mol
LogP4.82
Rot. Bonds3

About 4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile

4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile (PubChem CID 135281608) has the molecular formula C22H14BrClN2O2 and a molecular weight of 453.72 g/mol. Its IUPAC name is 4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile
PubChem CID135281608
Molecular FormulaC22H14BrClN2O2
Molecular Weight453.72 g/mol
Exact Mass451.99
IUPAC Name4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3cc(Br)ccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14BrClN2O2/c23-17-7-10-20-19(11-17)21(27)26(13-15-3-1-14(12-25)2-4-15)22(20,28)16-5-8-18(24)9-6-16/h1-11,28H,13H2
InChIKeyXGSNMSATTVHCRM-UHFFFAOYSA-N
XLogP4.82
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.72
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-3-hydroxy-6-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
CID 118601659
1-[[5-bromo-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 135281517
6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282313
6-bromo-3-[2-(bromomethyl)-3-hydroxy-2-methylpropoxy]-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]isoindol-1-one
CID 135281524
2-[(4-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51351393
4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 67174441
6-acetyl-2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 135281703
2-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 135281565
2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51349566
3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
CID 51349702
6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 145283241
6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one
CID 135281646

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile (CID 135281608) is 4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2C(=O)c3cc(Br)ccc3C2(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
The InChIKey is XGSNMSATTVHCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN2O2/c23-17-7-10-20-19(11-17)21(27)26(13-15-3-1-14(12-25)2-4-15)22(20,28)16-5-8-18(24)9-6-16/h1-11,28H,13H2.
What are the key properties of 4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile has a molecular weight of 453.72 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 135281608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).