3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene

C11H8N2 — CID 89119661

IUPAC3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene
SMILESC1=CC2=CC=CC3=CN=CC(=C1)N23
InChIInChI=1S/C11H8N2/c1-3-9-4-2-6-11-8-12-7-10(5-1)13(9)11/h1-8H
InChIKeyBKLCRMLKOSGONJ-UHFFFAOYSA-N
MW168.20 g/mol
LogP2.12
Rot. Bonds

About 3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene

3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene (PubChem CID 89119661) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene
PubChem CID89119661
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene
SMILESC1=CC2=CC=CC3=CN=CC(=C1)N23
InChIInChI=1S/C11H8N2/c1-3-9-4-2-6-11-8-12-7-10(5-1)13(9)11/h1-8H
InChIKeyBKLCRMLKOSGONJ-UHFFFAOYSA-N
XLogP2.12
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
The IUPAC name of 3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene (CID 89119661) is 3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for 3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
The canonical SMILES for 3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene is C1=CC2=CC=CC3=CN=CC(=C1)N23.
What is the InChIKey of 3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
The InChIKey is BKLCRMLKOSGONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c1-3-9-4-2-6-11-8-12-7-10(5-1)13(9)11/h1-8H.
What are the key properties of 3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene has a molecular weight of 168.20 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 89119661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).