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

C13H13NO — CID 71364933

IUPAC5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
SMILESCO/C1=N/C=CC2=CC=CC=C(C=C1)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-LOPAALHPSA-N
MW199.25 g/mol
LogP2.93
Rot. Bonds

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

5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 71364933) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
PubChem CID71364933
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
SMILESCO/C1=N/C=CC2=CC=CC=C(C=C1)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-LOPAALHPSA-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 5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene (CID 71364933) is 5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for 5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene is CO/C1=N/C=CC2=CC=CC=C(C=C1)C2.
What is the InChIKey of 5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
The InChIKey is JADOWAUWALEJRL-LOPAALHPSA-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 5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene?
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 5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 71364933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).