acetylene;1-azabicyclo[2.2.2]octane

C9H15N — CID 144774669

IUPACacetylene;1-azabicyclo[2.2.2]octane
SMILESC#C.C1CN2CCC1CC2
InChIInChI=1S/C7H13N.C2H2/c1-4-8-5-2-7(1)3-6-8;1-2/h7H,1-6H2;1-2H
InChIKeyDDFYTKCUGUNXAI-UHFFFAOYSA-N
MW137.23 g/mol
LogP1.35
Rot. Bonds

About acetylene;1-azabicyclo[2.2.2]octane

acetylene;1-azabicyclo[2.2.2]octane (PubChem CID 144774669) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is acetylene;1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Nameacetylene;1-azabicyclo[2.2.2]octane
PubChem CID144774669
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Nameacetylene;1-azabicyclo[2.2.2]octane
SMILESC#C.C1CN2CCC1CC2
InChIInChI=1S/C7H13N.C2H2/c1-4-8-5-2-7(1)3-6-8;1-2/h7H,1-6H2;1-2H
InChIKeyDDFYTKCUGUNXAI-UHFFFAOYSA-N
XLogP1.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Quinuclidine
CID 7527
1-Azoniabicyclo(2.2.2)octane, 1-methyl-, chloride
CID 155480
Quinuclidine hydrochloride
CID 520969
1-Methyl-1-azoniabicyclo[2.2.2]octane
CID 155481
1-Azabicyclo[2.2.2]octane, 4-methyl-
CID 142664
1-Fluoro-1-azoniabicyclo[2.2.2]octane
CID 2737512
1-Methyl-1-azabicyclo[2.2.2]octan-1-ium iodide
CID 12443630
3-Methylquinuclidine
CID 136518
2-Fluoro-1-azabicyclo[2.2.2]octane
CID 14203458
N-fluoroquinuclidinium fluoride
CID 9815222
1-Ethyl-1-azabicyclo[2.2.2]octan-1-ium
CID 13652288
2-Ethynyl-1-azabicyclo[2.2.2]octane
CID 13657782

Frequently Asked Questions

What is the IUPAC name of acetylene;1-azabicyclo[2.2.2]octane?
The IUPAC name of acetylene;1-azabicyclo[2.2.2]octane (CID 144774669) is acetylene;1-azabicyclo[2.2.2]octane.
What is the SMILES notation for acetylene;1-azabicyclo[2.2.2]octane?
The canonical SMILES for acetylene;1-azabicyclo[2.2.2]octane is C#C.C1CN2CCC1CC2.
What is the InChIKey of acetylene;1-azabicyclo[2.2.2]octane?
The InChIKey is DDFYTKCUGUNXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C2H2/c1-4-8-5-2-7(1)3-6-8;1-2/h7H,1-6H2;1-2H.
What are the key properties of acetylene;1-azabicyclo[2.2.2]octane?
acetylene;1-azabicyclo[2.2.2]octane has a molecular weight of 137.23 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 144774669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).