2-chloro-2-(dichloromethyl)butanenitrile

C5H6Cl3N — CID 139961946

IUPAC2-chloro-2-(dichloromethyl)butanenitrile
SMILESCCC(Cl)(C#N)C(Cl)Cl
InChIInChI=1S/C5H6Cl3N/c1-2-5(8,3-9)4(6)7/h4H,2H2,1H3
InChIKeyQHYZLJXVGDCATR-UHFFFAOYSA-N
MW186.47 g/mol
LogP2.70
Rot. Bonds2

About 2-chloro-2-(dichloromethyl)butanenitrile

2-chloro-2-(dichloromethyl)butanenitrile (PubChem CID 139961946) has the molecular formula C5H6Cl3N and a molecular weight of 186.47 g/mol. Its IUPAC name is 2-chloro-2-(dichloromethyl)butanenitrile.

Molecular Properties

Compound Name2-chloro-2-(dichloromethyl)butanenitrile
PubChem CID139961946
Molecular FormulaC5H6Cl3N
Molecular Weight186.47 g/mol
Exact Mass184.96
IUPAC Name2-chloro-2-(dichloromethyl)butanenitrile
SMILESCCC(Cl)(C#N)C(Cl)Cl
InChIInChI=1S/C5H6Cl3N/c1-2-5(8,3-9)4(6)7/h4H,2H2,1H3
InChIKeyQHYZLJXVGDCATR-UHFFFAOYSA-N
XLogP2.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-2-(dichloromethyl)butanenitrile?
The IUPAC name of 2-chloro-2-(dichloromethyl)butanenitrile (CID 139961946) is 2-chloro-2-(dichloromethyl)butanenitrile.
What is the SMILES notation for 2-chloro-2-(dichloromethyl)butanenitrile?
The canonical SMILES for 2-chloro-2-(dichloromethyl)butanenitrile is CCC(Cl)(C#N)C(Cl)Cl.
What is the InChIKey of 2-chloro-2-(dichloromethyl)butanenitrile?
The InChIKey is QHYZLJXVGDCATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3N/c1-2-5(8,3-9)4(6)7/h4H,2H2,1H3.
What are the key properties of 2-chloro-2-(dichloromethyl)butanenitrile?
2-chloro-2-(dichloromethyl)butanenitrile has a molecular weight of 186.47 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(dichloromethyl)butanenitrile is sourced from PubChem (CID 139961946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).