(1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene

C13H13NO — CID 24944146

IUPAC(1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene
SMILESCOC1=C/C=C2/C=CC=C/C(=C\C=N/1)C2
InChIInChI=1S/C13H13NO/c1-15-13-7-6-11-4-2-3-5-12(10-11)8-9-14-13/h2-9H,10H2,1H3/b7-6-,9-8-,11-6-,12-8-,13-7+,14-9-,14-13+
InChIKeyJADOWAUWALEJRL-JWWLEXJESA-N
MW199.25 g/mol
LogP2.93
Rot. Bonds1

About (1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene

(1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene (PubChem CID 24944146) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name(1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene
PubChem CID24944146
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene
SMILESCOC1=C/C=C2/C=CC=C/C(=C\C=N/1)C2
InChIInChI=1S/C13H13NO/c1-15-13-7-6-11-4-2-3-5-12(10-11)8-9-14-13/h2-9H,10H2,1H3/b7-6-,9-8-,11-6-,12-8-,13-7+,14-9-,14-13+
InChIKeyJADOWAUWALEJRL-JWWLEXJESA-N
XLogP2.93
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene?
The IUPAC name of (1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene (CID 24944146) is (1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for (1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene?
The canonical SMILES for (1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene is COC1=C/C=C2/C=CC=C/C(=C\C=N/1)C2.
What is the InChIKey of (1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene?
The InChIKey is JADOWAUWALEJRL-JWWLEXJESA-N. The full InChI is InChI=1S/C13H13NO/c1-15-13-7-6-11-4-2-3-5-12(10-11)8-9-14-13/h2-9H,10H2,1H3/b7-6-,9-8-,11-6-,12-8-,13-7+,14-9-,14-13+.
What are the key properties of (1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene?
(1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene has a molecular weight of 199.25 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E,7E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 24944146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).