3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile

C9H14Cl2N2O — CID 79167562

IUPAC3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(Cl)=CCl
InChIInChI=1S/C9H14Cl2N2O/c1-14-6-5-13(4-2-3-12)8-9(11)7-10/h7H,2,4-6,8H2,1H3
InChIKeyXZLLXOSRHCIXAU-UHFFFAOYSA-N
MW237.13 g/mol
LogP2.17
Rot. Bonds7

About 3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile

3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile (PubChem CID 79167562) has the molecular formula C9H14Cl2N2O and a molecular weight of 237.13 g/mol. Its IUPAC name is 3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile
PubChem CID79167562
Molecular FormulaC9H14Cl2N2O
Molecular Weight237.13 g/mol
Exact Mass236.05
IUPAC Name3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(Cl)=CCl
InChIInChI=1S/C9H14Cl2N2O/c1-14-6-5-13(4-2-3-12)8-9(11)7-10/h7H,2,4-6,8H2,1H3
InChIKeyXZLLXOSRHCIXAU-UHFFFAOYSA-N
XLogP2.17
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile (CID 79167562) is 3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)CC(Cl)=CCl.
What is the InChIKey of 3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile?
The InChIKey is XZLLXOSRHCIXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2N2O/c1-14-6-5-13(4-2-3-12)8-9(11)7-10/h7H,2,4-6,8H2,1H3.
What are the key properties of 3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile?
3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile has a molecular weight of 237.13 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dichloroprop-2-enyl(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 79167562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).