6-chloro-2-ethylhexanenitrile

C8H14ClN — CID 55301730

IUPAC6-chloro-2-ethylhexanenitrile
SMILESCCC(C#N)CCCCCl
InChIInChI=1S/C8H14ClN/c1-2-8(7-10)5-3-4-6-9/h8H,2-6H2,1H3
InChIKeyNJXWIPDTZSOQEW-UHFFFAOYSA-N
MW159.66 g/mol
LogP2.95
Rot. Bonds5

About 6-chloro-2-ethylhexanenitrile

6-chloro-2-ethylhexanenitrile (PubChem CID 55301730) has the molecular formula C8H14ClN and a molecular weight of 159.66 g/mol. Its IUPAC name is 6-chloro-2-ethylhexanenitrile.

Molecular Properties

Compound Name6-chloro-2-ethylhexanenitrile
PubChem CID55301730
Molecular FormulaC8H14ClN
Molecular Weight159.66 g/mol
Exact Mass159.08
IUPAC Name6-chloro-2-ethylhexanenitrile
SMILESCCC(C#N)CCCCCl
InChIInChI=1S/C8H14ClN/c1-2-8(7-10)5-3-4-6-9/h8H,2-6H2,1H3
InChIKeyNJXWIPDTZSOQEW-UHFFFAOYSA-N
XLogP2.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.66
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethylhexanenitrile?
The IUPAC name of 6-chloro-2-ethylhexanenitrile (CID 55301730) is 6-chloro-2-ethylhexanenitrile.
What is the SMILES notation for 6-chloro-2-ethylhexanenitrile?
The canonical SMILES for 6-chloro-2-ethylhexanenitrile is CCC(C#N)CCCCCl.
What is the InChIKey of 6-chloro-2-ethylhexanenitrile?
The InChIKey is NJXWIPDTZSOQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN/c1-2-8(7-10)5-3-4-6-9/h8H,2-6H2,1H3.
What are the key properties of 6-chloro-2-ethylhexanenitrile?
6-chloro-2-ethylhexanenitrile has a molecular weight of 159.66 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethylhexanenitrile is sourced from PubChem (CID 55301730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).