6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene

C12H9N — CID 87139601

IUPAC6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene
SMILESC1=CC2=c3cccnc3=CC(=C1)C2
InChIInChI=1S/C12H9N/c1-3-9-7-10(4-1)11-5-2-6-13-12(11)8-9/h1-6,8H,7H2
InChIKeyIDOXXOMWFHYRJM-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.91
Rot. Bonds

About 6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene

6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene (PubChem CID 87139601) has the molecular formula C12H9N and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene
PubChem CID87139601
Molecular FormulaC12H9N
Molecular Weight167.21 g/mol
Exact Mass167.07
IUPAC Name6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene
SMILESC1=CC2=c3cccnc3=CC(=C1)C2
InChIInChI=1S/C12H9N/c1-3-9-7-10(4-1)11-5-2-6-13-12(11)8-9/h1-6,8H,7H2
InChIKeyIDOXXOMWFHYRJM-UHFFFAOYSA-N
XLogP0.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene?
The IUPAC name of 6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene (CID 87139601) is 6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for 6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene?
The canonical SMILES for 6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene is C1=CC2=c3cccnc3=CC(=C1)C2.
What is the InChIKey of 6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene?
The InChIKey is IDOXXOMWFHYRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N/c1-3-9-7-10(4-1)11-5-2-6-13-12(11)8-9/h1-6,8H,7H2.
What are the key properties of 6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene?
6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene has a molecular weight of 167.21 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azatricyclo[7.3.1.02,7]trideca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 87139601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).