2,4-dichloro-2-(dichloromethyl)butanenitrile

C5H5Cl4N — CID 139961944

IUPAC2,4-dichloro-2-(dichloromethyl)butanenitrile
SMILESN#CC(Cl)(CCCl)C(Cl)Cl
InChIInChI=1S/C5H5Cl4N/c6-2-1-5(9,3-10)4(7)8/h4H,1-2H2
InChIKeyRGUWZVQEAJQJGH-UHFFFAOYSA-N
MW220.91 g/mol
LogP2.92
Rot. Bonds3

About 2,4-dichloro-2-(dichloromethyl)butanenitrile

2,4-dichloro-2-(dichloromethyl)butanenitrile (PubChem CID 139961944) has the molecular formula C5H5Cl4N and a molecular weight of 220.91 g/mol. Its IUPAC name is 2,4-dichloro-2-(dichloromethyl)butanenitrile.

Molecular Properties

Compound Name2,4-dichloro-2-(dichloromethyl)butanenitrile
PubChem CID139961944
Molecular FormulaC5H5Cl4N
Molecular Weight220.91 g/mol
Exact Mass218.92
IUPAC Name2,4-dichloro-2-(dichloromethyl)butanenitrile
SMILESN#CC(Cl)(CCCl)C(Cl)Cl
InChIInChI=1S/C5H5Cl4N/c6-2-1-5(9,3-10)4(7)8/h4H,1-2H2
InChIKeyRGUWZVQEAJQJGH-UHFFFAOYSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.91
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-2-(dichloromethyl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-2-(dichloromethyl)butanenitrile?
The IUPAC name of 2,4-dichloro-2-(dichloromethyl)butanenitrile (CID 139961944) is 2,4-dichloro-2-(dichloromethyl)butanenitrile.
What is the SMILES notation for 2,4-dichloro-2-(dichloromethyl)butanenitrile?
The canonical SMILES for 2,4-dichloro-2-(dichloromethyl)butanenitrile is N#CC(Cl)(CCCl)C(Cl)Cl.
What is the InChIKey of 2,4-dichloro-2-(dichloromethyl)butanenitrile?
The InChIKey is RGUWZVQEAJQJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl4N/c6-2-1-5(9,3-10)4(7)8/h4H,1-2H2.
What are the key properties of 2,4-dichloro-2-(dichloromethyl)butanenitrile?
2,4-dichloro-2-(dichloromethyl)butanenitrile has a molecular weight of 220.91 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-2-(dichloromethyl)butanenitrile is sourced from PubChem (CID 139961944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).