(1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile

C11H14ClN — CID 11041668

IUPAC(1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESC[C@]12C=C[C@](C)(CC1)C(Cl)(C#N)C2
InChIInChI=1S/C11H14ClN/c1-9-3-5-10(2,6-4-9)11(12,7-9)8-13/h3,5H,4,6-7H2,1-2H3/t9-,10+,11?/m0/s1
InChIKeyQZOWHVBOQYUBDD-MTULOOOASA-N
MW195.69 g/mol
LogP3.25
Rot. Bonds

About (1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile

(1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 11041668) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is (1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID11041668
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name(1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESC[C@]12C=C[C@](C)(CC1)C(Cl)(C#N)C2
InChIInChI=1S/C11H14ClN/c1-9-3-5-10(2,6-4-9)11(12,7-9)8-13/h3,5H,4,6-7H2,1-2H3/t9-,10+,11?/m0/s1
InChIKeyQZOWHVBOQYUBDD-MTULOOOASA-N
XLogP3.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,2-dibromo-1-methylcyclopropane-1-carbonitrile
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2-chloro-2-methylspiro[2.2]pentane
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(1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 45115205
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CID 142227750
1-propan-2-ylcyclopentane-1-carbonitrile
CID 58070341
(4S)-2,2-dimethyl-4-propan-2-yloxane-4-carbonitrile
CID 7560630
(4R)-2,2-dimethyl-4-propan-2-yloxane-4-carbonitrile
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4-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carbonitrile
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(2R,3R,7R)-2,3,7-trimethyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile
CID 10798462
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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of (1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 11041668) is (1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for (1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for (1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile is C[C@]12C=C[C@](C)(CC1)C(Cl)(C#N)C2.
What is the InChIKey of (1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is QZOWHVBOQYUBDD-MTULOOOASA-N. The full InChI is InChI=1S/C11H14ClN/c1-9-3-5-10(2,6-4-9)11(12,7-9)8-13/h3,5H,4,6-7H2,1-2H3/t9-,10+,11?/m0/s1.
What are the key properties of (1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile?
(1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 195.69 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-chloro-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 11041668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).