2-(4-chlorobutyl)cyclohexane-1-carbonitrile

C11H18ClN — CID 85352918

IUPAC2-(4-chlorobutyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1CCCCCl
InChIInChI=1S/C11H18ClN/c12-8-4-3-6-10-5-1-2-7-11(10)9-13/h10-11H,1-8H2
InChIKeyZPCQDEISLCJIKD-UHFFFAOYSA-N
MW199.72 g/mol
LogP3.73
Rot. Bonds4

About 2-(4-chlorobutyl)cyclohexane-1-carbonitrile

2-(4-chlorobutyl)cyclohexane-1-carbonitrile (PubChem CID 85352918) has the molecular formula C11H18ClN and a molecular weight of 199.72 g/mol. Its IUPAC name is 2-(4-chlorobutyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorobutyl)cyclohexane-1-carbonitrile
PubChem CID85352918
Molecular FormulaC11H18ClN
Molecular Weight199.72 g/mol
Exact Mass199.11
IUPAC Name2-(4-chlorobutyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1CCCCCl
InChIInChI=1S/C11H18ClN/c12-8-4-3-6-10-5-1-2-7-11(10)9-13/h10-11H,1-8H2
InChIKeyZPCQDEISLCJIKD-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.72
LogP ≤ 53.73
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 2-(4-chlorobutyl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-chlorobutyl)cyclohexane-1-carbonitrile (CID 85352918) is 2-(4-chlorobutyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-chlorobutyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-chlorobutyl)cyclohexane-1-carbonitrile is N#CC1CCCCC1CCCCCl.
What is the InChIKey of 2-(4-chlorobutyl)cyclohexane-1-carbonitrile?
The InChIKey is ZPCQDEISLCJIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN/c12-8-4-3-6-10-5-1-2-7-11(10)9-13/h10-11H,1-8H2.
What are the key properties of 2-(4-chlorobutyl)cyclohexane-1-carbonitrile?
2-(4-chlorobutyl)cyclohexane-1-carbonitrile has a molecular weight of 199.72 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 85352918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).