3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane

C12H19NO — CID 130531796

IUPAC3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane
SMILESC1COCC(=C2CC3CCC(C2)N3)C1
InChIInChI=1S/C12H19NO/c1-2-9(8-14-5-1)10-6-11-3-4-12(7-10)13-11/h11-13H,1-8H2
InChIKeyLQZNMYOEDOPBJU-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.01
Rot. Bonds

About 3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane

3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane (PubChem CID 130531796) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane
PubChem CID130531796
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane
SMILESC1COCC(=C2CC3CCC(C2)N3)C1
InChIInChI=1S/C12H19NO/c1-2-9(8-14-5-1)10-6-11-3-4-12(7-10)13-11/h11-13H,1-8H2
InChIKeyLQZNMYOEDOPBJU-UHFFFAOYSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.01
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 3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane (CID 130531796) is 3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane is C1COCC(=C2CC3CCC(C2)N3)C1.
What is the InChIKey of 3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane?
The InChIKey is LQZNMYOEDOPBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-9(8-14-5-1)10-6-11-3-4-12(7-10)13-11/h11-13H,1-8H2.
What are the key properties of 3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane?
3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane has a molecular weight of 193.29 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-ylidene)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 130531796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).