(6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile

C11H16ClN — CID 102244064

IUPAC(6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile
SMILESN#CC1=CCCC[C@H]1CCCCCl
InChIInChI=1S/C11H16ClN/c12-8-4-3-6-10-5-1-2-7-11(10)9-13/h7,10H,1-6,8H2/t10-/m0/s1
InChIKeyHSJJFENTHVCLDJ-JTQLQIEISA-N
MW197.71 g/mol
LogP3.65
Rot. Bonds4

About (6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile

(6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile (PubChem CID 102244064) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is (6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile
PubChem CID102244064
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name(6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile
SMILESN#CC1=CCCC[C@H]1CCCCCl
InChIInChI=1S/C11H16ClN/c12-8-4-3-6-10-5-1-2-7-11(10)9-13/h7,10H,1-6,8H2/t10-/m0/s1
InChIKeyHSJJFENTHVCLDJ-JTQLQIEISA-N
XLogP3.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.65
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 (6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile?
The IUPAC name of (6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile (CID 102244064) is (6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile.
What is the SMILES notation for (6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile?
The canonical SMILES for (6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile is N#CC1=CCCC[C@H]1CCCCCl.
What is the InChIKey of (6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile?
The InChIKey is HSJJFENTHVCLDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16ClN/c12-8-4-3-6-10-5-1-2-7-11(10)9-13/h7,10H,1-6,8H2/t10-/m0/s1.
What are the key properties of (6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile?
(6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile has a molecular weight of 197.71 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-chlorobutyl)cyclohexene-1-carbonitrile is sourced from PubChem (CID 102244064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).