2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile

C15H8Cl2INO — CID 43334391

IUPAC2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccccc1I)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H8Cl2INO/c16-9-5-6-10(13(17)7-9)12(8-19)15(20)11-3-1-2-4-14(11)18/h1-7,12H
InChIKeyPXEOZZYWKMRJKV-UHFFFAOYSA-N
MW416.05 g/mol
LogP5.09
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile

2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile (PubChem CID 43334391) has the molecular formula C15H8Cl2INO and a molecular weight of 416.05 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
PubChem CID43334391
Molecular FormulaC15H8Cl2INO
Molecular Weight416.05 g/mol
Exact Mass414.90
IUPAC Name2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccccc1I)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H8Cl2INO/c16-9-5-6-10(13(17)7-9)12(8-19)15(20)11-3-1-2-4-14(11)18/h1-7,12H
InChIKeyPXEOZZYWKMRJKV-UHFFFAOYSA-N
XLogP5.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.05
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62828763
3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 81110130
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 63037247
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile
CID 43334418
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
2-(2,4-dichlorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334414
2-(2-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-3-oxopropanenitrile
CID 63037595
2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79754893
2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62903500
2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile
CID 13374432

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile (CID 43334391) is 2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccccc1I)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
The InChIKey is PXEOZZYWKMRJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2INO/c16-9-5-6-10(13(17)7-9)12(8-19)15(20)11-3-1-2-4-14(11)18/h1-7,12H.
What are the key properties of 2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile?
2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile has a molecular weight of 416.05 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 43334391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).