2-(4-chlorophenyl)hexanenitrile

C12H14ClN — CID 11041961

IUPAC2-(4-chlorophenyl)hexanenitrile
SMILESCCCCC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN/c1-2-3-4-11(9-14)10-5-7-12(13)8-6-10/h5-8,11H,2-4H2,1H3
InChIKeyKENWYAZHACTWDC-UHFFFAOYSA-N
MW207.70 g/mol
LogP4.14
Rot. Bonds4

About 2-(4-chlorophenyl)hexanenitrile

2-(4-chlorophenyl)hexanenitrile (PubChem CID 11041961) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)hexanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)hexanenitrile
PubChem CID11041961
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name2-(4-chlorophenyl)hexanenitrile
SMILESCCCCC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN/c1-2-3-4-11(9-14)10-5-7-12(13)8-6-10/h5-8,11H,2-4H2,1H3
InChIKeyKENWYAZHACTWDC-UHFFFAOYSA-N
XLogP4.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)hexanenitrile?
The IUPAC name of 2-(4-chlorophenyl)hexanenitrile (CID 11041961) is 2-(4-chlorophenyl)hexanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)hexanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)hexanenitrile is CCCCC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)hexanenitrile?
The InChIKey is KENWYAZHACTWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-2-3-4-11(9-14)10-5-7-12(13)8-6-10/h5-8,11H,2-4H2,1H3.
What are the key properties of 2-(4-chlorophenyl)hexanenitrile?
2-(4-chlorophenyl)hexanenitrile has a molecular weight of 207.70 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)hexanenitrile is sourced from PubChem (CID 11041961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).