6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile

C13H20ClN — CID 11206890

IUPAC6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile
SMILESCC(C)(CCCCl)C1CCCC=C1C#N
InChIInChI=1S/C13H20ClN/c1-13(2,8-5-9-14)12-7-4-3-6-11(12)10-15/h6,12H,3-5,7-9H2,1-2H3
InChIKeyXLSOCZCDHANKPU-UHFFFAOYSA-N
MW225.76 g/mol
LogP4.28
Rot. Bonds4

About 6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile

6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile (PubChem CID 11206890) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile
PubChem CID11206890
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile
SMILESCC(C)(CCCCl)C1CCCC=C1C#N
InChIInChI=1S/C13H20ClN/c1-13(2,8-5-9-14)12-7-4-3-6-11(12)10-15/h6,12H,3-5,7-9H2,1-2H3
InChIKeyXLSOCZCDHANKPU-UHFFFAOYSA-N
XLogP4.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 54.28
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 6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile?
The IUPAC name of 6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile (CID 11206890) is 6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile.
What is the SMILES notation for 6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile?
The canonical SMILES for 6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile is CC(C)(CCCCl)C1CCCC=C1C#N.
What is the InChIKey of 6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile?
The InChIKey is XLSOCZCDHANKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-13(2,8-5-9-14)12-7-4-3-6-11(12)10-15/h6,12H,3-5,7-9H2,1-2H3.
What are the key properties of 6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile?
6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile has a molecular weight of 225.76 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methylpentan-2-yl)cyclohexene-1-carbonitrile is sourced from PubChem (CID 11206890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).