3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile

C8H10Cl2N2O — CID 86616731

IUPAC3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile
SMILESN#CC(CCl)COCC(C#N)CCl
InChIInChI=1S/C8H10Cl2N2O/c9-1-7(3-11)5-13-6-8(2-10)4-12/h7-8H,1-2,5-6H2
InChIKeyNXXJKXHLERAGKZ-UHFFFAOYSA-N
MW221.09 g/mol
LogP1.76
Rot. Bonds6

About 3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile

3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile (PubChem CID 86616731) has the molecular formula C8H10Cl2N2O and a molecular weight of 221.09 g/mol. Its IUPAC name is 3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile.

Molecular Properties

Compound Name3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile
PubChem CID86616731
Molecular FormulaC8H10Cl2N2O
Molecular Weight221.09 g/mol
Exact Mass220.02
IUPAC Name3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile
SMILESN#CC(CCl)COCC(C#N)CCl
InChIInChI=1S/C8H10Cl2N2O/c9-1-7(3-11)5-13-6-8(2-10)4-12/h7-8H,1-2,5-6H2
InChIKeyNXXJKXHLERAGKZ-UHFFFAOYSA-N
XLogP1.76
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile?
The IUPAC name of 3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile (CID 86616731) is 3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile.
What is the SMILES notation for 3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile?
The canonical SMILES for 3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile is N#CC(CCl)COCC(C#N)CCl.
What is the InChIKey of 3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile?
The InChIKey is NXXJKXHLERAGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2O/c9-1-7(3-11)5-13-6-8(2-10)4-12/h7-8H,1-2,5-6H2.
What are the key properties of 3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile?
3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile has a molecular weight of 221.09 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-chloro-2-cyanopropoxy)methyl]propanenitrile is sourced from PubChem (CID 86616731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).