2-chloro-4-cyclohexylbutanenitrile

C10H16ClN — CID 131092032

IUPAC2-chloro-4-cyclohexylbutanenitrile
SMILESN#CC(Cl)CCC1CCCCC1
InChIInChI=1S/C10H16ClN/c11-10(8-12)7-6-9-4-2-1-3-5-9/h9-10H,1-7H2
InChIKeyBRVHDDILOBAPPJ-UHFFFAOYSA-N
MW185.70 g/mol
LogP3.48
Rot. Bonds3

About 2-chloro-4-cyclohexylbutanenitrile

2-chloro-4-cyclohexylbutanenitrile (PubChem CID 131092032) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is 2-chloro-4-cyclohexylbutanenitrile.

Molecular Properties

Compound Name2-chloro-4-cyclohexylbutanenitrile
PubChem CID131092032
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC Name2-chloro-4-cyclohexylbutanenitrile
SMILESN#CC(Cl)CCC1CCCCC1
InChIInChI=1S/C10H16ClN/c11-10(8-12)7-6-9-4-2-1-3-5-9/h9-10H,1-7H2
InChIKeyBRVHDDILOBAPPJ-UHFFFAOYSA-N
XLogP3.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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[4-chloro-4-(1-chloro-4-cyclohexylbutoxy)butyl]cyclohexane
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[7-cyclohexyl-4-(2-cyclohexylethyl)heptyl]cyclohexane
CID 71438405
4-cyclohexylbutanoyl cyanide
CID 15712809
1-cycloheptyl-4-cyclohexylbutan-2-amine
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3-cyclohexyl-1-cyclopropylpropan-1-amine
CID 63355132
(2S)-4-cyclohexylbutane-1,2-diol
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(2S)-2-chloro-2-cyclohexylacetonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclohexylbutanenitrile?
The IUPAC name of 2-chloro-4-cyclohexylbutanenitrile (CID 131092032) is 2-chloro-4-cyclohexylbutanenitrile.
What is the SMILES notation for 2-chloro-4-cyclohexylbutanenitrile?
The canonical SMILES for 2-chloro-4-cyclohexylbutanenitrile is N#CC(Cl)CCC1CCCCC1.
What is the InChIKey of 2-chloro-4-cyclohexylbutanenitrile?
The InChIKey is BRVHDDILOBAPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN/c11-10(8-12)7-6-9-4-2-1-3-5-9/h9-10H,1-7H2.
What are the key properties of 2-chloro-4-cyclohexylbutanenitrile?
2-chloro-4-cyclohexylbutanenitrile has a molecular weight of 185.70 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclohexylbutanenitrile is sourced from PubChem (CID 131092032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).