1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium

C11H13BrN+ — CID 100949826

IUPAC1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium
SMILESBr[C@H]1CCC=C[C@@H]1[n+]1ccccc1
InChIInChI=1S/C11H13BrN/c12-10-6-2-3-7-11(10)13-8-4-1-5-9-13/h1,3-5,7-11H,2,6H2/q+1/t10-,11-/m0/s1
InChIKeyHVJMADJFOKJLCF-QWRGUYRKSA-N
MW239.14 g/mol
LogP2.63
Rot. Bonds1

About 1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium

1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium (PubChem CID 100949826) has the molecular formula C11H13BrN+ and a molecular weight of 239.14 g/mol. Its IUPAC name is 1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium
PubChem CID100949826
Molecular FormulaC11H13BrN+
Molecular Weight239.14 g/mol
Exact Mass238.02
IUPAC Name1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium
SMILESBr[C@H]1CCC=C[C@@H]1[n+]1ccccc1
InChIInChI=1S/C11H13BrN/c12-10-6-2-3-7-11(10)13-8-4-1-5-9-13/h1,3-5,7-11H,2,6H2/q+1/t10-,11-/m0/s1
InChIKeyHVJMADJFOKJLCF-QWRGUYRKSA-N
XLogP2.63
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.14
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-bromocycloheptyl]pyridin-1-ium
CID 18527034
(1R,6S,7R)-7-bromobicyclo[4.1.0]hept-2-ene
CID 131115214
4-bromo-3-ethoxycyclohexene
CID 71435450
(1S,4E,8S)-9-bromobicyclo[6.1.0]non-4-ene
CID 98551912
(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane
CID 177386229
1,2,3,4,5,6,7,8,9,10-decabromocyclododecane
CID 175081059
1-(2-chlorocyclohexyl)pyridin-1-ium
CID 4251886
1,1'-biphenyl;3-chlorocyclopentene
CID 162026727
(3E,3aR,7aR)-3-(1-phenylethylidene)-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 10610079
(3S)-3-methylcyclopentene
CID 11018803
(1S)-cyclopent-2-en-1-ol
CID 11789128
cyclopent-2-en-1-ylphosphane
CID 141088996

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium?
The IUPAC name of 1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium (CID 100949826) is 1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium.
What is the SMILES notation for 1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium?
The canonical SMILES for 1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium is Br[C@H]1CCC=C[C@@H]1[n+]1ccccc1.
What is the InChIKey of 1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium?
The InChIKey is HVJMADJFOKJLCF-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H13BrN/c12-10-6-2-3-7-11(10)13-8-4-1-5-9-13/h1,3-5,7-11H,2,6H2/q+1/t10-,11-/m0/s1.
What are the key properties of 1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium?
1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium has a molecular weight of 239.14 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6S)-6-bromocyclohex-2-en-1-yl]pyridin-1-ium is sourced from PubChem (CID 100949826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).