2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide

C10H16N2O — CID 23039225

IUPAC2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide
SMILESCNC(=O)CN1CC2C=CC1CC2
InChIInChI=1S/C10H16N2O/c1-11-10(13)7-12-6-8-2-4-9(12)5-3-8/h2,4,8-9H,3,5-7H2,1H3,(H,11,13)
InChIKeyDGSRRYXLFNGWGB-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.38
Rot. Bonds2

About 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide

2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide (PubChem CID 23039225) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide
PubChem CID23039225
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide
SMILESCNC(=O)CN1CC2C=CC1CC2
InChIInChI=1S/C10H16N2O/c1-11-10(13)7-12-6-8-2-4-9(12)5-3-8/h2,4,8-9H,3,5-7H2,1H3,(H,11,13)
InChIKeyDGSRRYXLFNGWGB-UHFFFAOYSA-N
XLogP0.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.38
H-Bond Donors ≤ 51
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-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide?
The IUPAC name of 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide (CID 23039225) is 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide?
The canonical SMILES for 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide is CNC(=O)CN1CC2C=CC1CC2.
What is the InChIKey of 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide?
The InChIKey is DGSRRYXLFNGWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-11-10(13)7-12-6-8-2-4-9(12)5-3-8/h2,4,8-9H,3,5-7H2,1H3,(H,11,13).
What are the key properties of 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide?
2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide has a molecular weight of 180.25 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)-N-methylacetamide is sourced from PubChem (CID 23039225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).