2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile

C13H15Cl2N — CID 22415364

IUPAC2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile
SMILESCCCCC(C#N)(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C13H15Cl2N/c1-2-3-8-13(9-14,10-16)11-4-6-12(15)7-5-11/h4-7H,2-3,8-9H2,1H3
InChIKeyLYIFWIJQXJALQF-UHFFFAOYSA-N
MW256.18 g/mol
LogP4.53
Rot. Bonds5

About 2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile

2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile (PubChem CID 22415364) has the molecular formula C13H15Cl2N and a molecular weight of 256.18 g/mol. Its IUPAC name is 2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile
PubChem CID22415364
Molecular FormulaC13H15Cl2N
Molecular Weight256.18 g/mol
Exact Mass255.06
IUPAC Name2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile
SMILESCCCCC(C#N)(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C13H15Cl2N/c1-2-3-8-13(9-14,10-16)11-4-6-12(15)7-5-11/h4-7H,2-3,8-9H2,1H3
InChIKeyLYIFWIJQXJALQF-UHFFFAOYSA-N
XLogP4.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 54.53
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-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile?
The IUPAC name of 2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile (CID 22415364) is 2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile.
What is the SMILES notation for 2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile?
The canonical SMILES for 2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile is CCCCC(C#N)(CCl)c1ccc(Cl)cc1.
What is the InChIKey of 2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile?
The InChIKey is LYIFWIJQXJALQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N/c1-2-3-8-13(9-14,10-16)11-4-6-12(15)7-5-11/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile?
2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile has a molecular weight of 256.18 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile is sourced from PubChem (CID 22415364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).