2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride

C5H9Cl3N2 — CID 22620903

IUPAC2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride
SMILESCN(C)CC(Cl)(Cl)C#N.Cl
InChIInChI=1S/C5H8Cl2N2.ClH/c1-9(2)4-5(6,7)3-8;/h4H2,1-2H3;1H
InChIKeyAKDZHZUWIOBRCH-UHFFFAOYSA-N
MW203.50 g/mol
LogP1.67
Rot. Bonds2

About 2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride

2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride (PubChem CID 22620903) has the molecular formula C5H9Cl3N2 and a molecular weight of 203.50 g/mol. Its IUPAC name is 2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride.

Molecular Properties

Compound Name2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride
PubChem CID22620903
Molecular FormulaC5H9Cl3N2
Molecular Weight203.50 g/mol
Exact Mass201.98
IUPAC Name2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride
SMILESCN(C)CC(Cl)(Cl)C#N.Cl
InChIInChI=1S/C5H8Cl2N2.ClH/c1-9(2)4-5(6,7)3-8;/h4H2,1-2H3;1H
InChIKeyAKDZHZUWIOBRCH-UHFFFAOYSA-N
XLogP1.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.50
LogP ≤ 51.67
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 2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride?
The IUPAC name of 2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride (CID 22620903) is 2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride.
What is the SMILES notation for 2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride?
The canonical SMILES for 2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride is CN(C)CC(Cl)(Cl)C#N.Cl.
What is the InChIKey of 2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride?
The InChIKey is AKDZHZUWIOBRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2N2.ClH/c1-9(2)4-5(6,7)3-8;/h4H2,1-2H3;1H.
What are the key properties of 2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride?
2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride has a molecular weight of 203.50 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-(dimethylamino)propanenitrile;hydrochloride is sourced from PubChem (CID 22620903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).