(2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene

C13H13NO — CID 24974327

IUPAC(2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
SMILESCOC1=N/C=C\C2=CC=CC=C(\C=C/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. Bonds

About (2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene

(2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 24974327) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name(2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
PubChem CID24974327
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
SMILESCOC1=N/C=C\C2=CC=CC=C(\C=C/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 Bonds
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 (2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of (2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene (CID 24974327) is (2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for (2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for (2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene is COC1=N/C=C\C2=CC=CC=C(\C=C/1)C2.
What is the InChIKey of (2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-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 (2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
(2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene has a molecular weight of 199.25 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 24974327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).