2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile

C16H8Cl4N2 — CID 11726603

IUPAC2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile
SMILESN#Cc1ccccc1C(Cl)(Cl)C(Cl)(Cl)c1ccccc1C#N
InChIInChI=1S/C16H8Cl4N2/c17-15(18,13-7-3-1-5-11(13)9-21)16(19,20)14-8-4-2-6-12(14)10-22/h1-8H
InChIKeyNVQPKHMDUAJFGO-UHFFFAOYSA-N
MW370.07 g/mol
LogP5.39
Rot. Bonds3

About 2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile

2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile (PubChem CID 11726603) has the molecular formula C16H8Cl4N2 and a molecular weight of 370.07 g/mol. Its IUPAC name is 2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile
PubChem CID11726603
Molecular FormulaC16H8Cl4N2
Molecular Weight370.07 g/mol
Exact Mass367.94
IUPAC Name2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile
SMILESN#Cc1ccccc1C(Cl)(Cl)C(Cl)(Cl)c1ccccc1C#N
InChIInChI=1S/C16H8Cl4N2/c17-15(18,13-7-3-1-5-11(13)9-21)16(19,20)14-8-4-2-6-12(14)10-22/h1-8H
InChIKeyNVQPKHMDUAJFGO-UHFFFAOYSA-N
XLogP5.39
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.07
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile?
The IUPAC name of 2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile (CID 11726603) is 2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile.
What is the SMILES notation for 2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile?
The canonical SMILES for 2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile is N#Cc1ccccc1C(Cl)(Cl)C(Cl)(Cl)c1ccccc1C#N.
What is the InChIKey of 2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile?
The InChIKey is NVQPKHMDUAJFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4N2/c17-15(18,13-7-3-1-5-11(13)9-21)16(19,20)14-8-4-2-6-12(14)10-22/h1-8H.
What are the key properties of 2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile?
2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile has a molecular weight of 370.07 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile is sourced from PubChem (CID 11726603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).