8-aza-3-azoniabicyclo[4.2.0]oct-3-yne

C6H9N2+ — CID 67984928

IUPAC8-aza-3-azoniabicyclo[4.2.0]oct-3-yne
SMILESC1#[N+]CC2NCC2C1
InChIInChI=1S/C6H9N2/c1-2-7-4-6-5(1)3-8-6/h5-6,8H,1,3-4H2/q+1
InChIKeyXCMCJUWBGSGHLG-UHFFFAOYSA-N
MW109.15 g/mol
LogP0.31
Rot. Bonds

About 8-aza-3-azoniabicyclo[4.2.0]oct-3-yne

8-aza-3-azoniabicyclo[4.2.0]oct-3-yne (PubChem CID 67984928) has the molecular formula C6H9N2+ and a molecular weight of 109.15 g/mol. Its IUPAC name is 8-aza-3-azoniabicyclo[4.2.0]oct-3-yne.

Molecular Properties

Compound Name8-aza-3-azoniabicyclo[4.2.0]oct-3-yne
PubChem CID67984928
Molecular FormulaC6H9N2+
Molecular Weight109.15 g/mol
Exact Mass109.08
IUPAC Name8-aza-3-azoniabicyclo[4.2.0]oct-3-yne
SMILESC1#[N+]CC2NCC2C1
InChIInChI=1S/C6H9N2/c1-2-7-4-6-5(1)3-8-6/h5-6,8H,1,3-4H2/q+1
InChIKeyXCMCJUWBGSGHLG-UHFFFAOYSA-N
XLogP0.31
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.15
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,4S)-2-azabicyclo[2.1.0]pentane
CID 29082085
(1R,4R)-2-azabicyclo[2.1.0]pentane
CID 29082087
2-azabicyclo[2.1.0]pentane;hydrochloride
CID 67309553
6-azatricyclo[3.2.1.03,8]octane
CID 129230389
(1R,4S)-5-methyl-2-azabicyclo[2.1.1]hexane
CID 168742834
(1S,4R,5S)-5-fluoro-2-azabicyclo[2.1.1]hexane
CID 55280748
2-azabicyclo[2.1.1]hexane-5-thiol
CID 123927307
(2S,4R)-2,4-dicyclopropylpyrrolidine
CID 92569047
(1R,4R)-2-azabicyclo[2.2.1]heptan-7-ol
CID 55253029
4,8-diazabicyclo[5.2.0]nonane
CID 122671923
(1R,4S,7S)-7-bromo-2-azabicyclo[2.2.1]heptane
CID 98071510
3,7-diazabicyclo[4.2.0]octane
CID 23282823

Frequently Asked Questions

What is the IUPAC name of 8-aza-3-azoniabicyclo[4.2.0]oct-3-yne?
The IUPAC name of 8-aza-3-azoniabicyclo[4.2.0]oct-3-yne (CID 67984928) is 8-aza-3-azoniabicyclo[4.2.0]oct-3-yne.
What is the SMILES notation for 8-aza-3-azoniabicyclo[4.2.0]oct-3-yne?
The canonical SMILES for 8-aza-3-azoniabicyclo[4.2.0]oct-3-yne is C1#[N+]CC2NCC2C1.
What is the InChIKey of 8-aza-3-azoniabicyclo[4.2.0]oct-3-yne?
The InChIKey is XCMCJUWBGSGHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2/c1-2-7-4-6-5(1)3-8-6/h5-6,8H,1,3-4H2/q+1.
What are the key properties of 8-aza-3-azoniabicyclo[4.2.0]oct-3-yne?
8-aza-3-azoniabicyclo[4.2.0]oct-3-yne has a molecular weight of 109.15 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-aza-3-azoniabicyclo[4.2.0]oct-3-yne is sourced from PubChem (CID 67984928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).