2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile

C11H16N2 — CID 15907586

IUPAC2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2CC#N
InChIInChI=1S/C11H16N2/c1-2-9-8-13-6-4-10(9)7-11(13)3-5-12/h2,9-11H,1,3-4,6-8H2/t9-,10-,11+/m0/s1
InChIKeyXGCRJWSGHBCYTN-GARJFASQSA-N
MW176.26 g/mol
LogP1.80
Rot. Bonds2

About 2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile

2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile (PubChem CID 15907586) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile
PubChem CID15907586
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2CC#N
InChIInChI=1S/C11H16N2/c1-2-9-8-13-6-4-10(9)7-11(13)3-5-12/h2,9-11H,1,3-4,6-8H2/t9-,10-,11+/m0/s1
InChIKeyXGCRJWSGHBCYTN-GARJFASQSA-N
XLogP1.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile (CID 15907586) is 2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile is C=C[C@H]1CN2CC[C@H]1C[C@H]2CC#N.
What is the InChIKey of 2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile?
The InChIKey is XGCRJWSGHBCYTN-GARJFASQSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-9-8-13-6-4-10(9)7-11(13)3-5-12/h2,9-11H,1,3-4,6-8H2/t9-,10-,11+/m0/s1.
What are the key properties of 2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile?
2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile has a molecular weight of 176.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile is sourced from PubChem (CID 15907586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).