2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene

C7H6N2 — CID 88866144

IUPAC2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene
SMILESC1=C2CC1=NC1CC1=N2
InChIInChI=1S/C7H6N2/c1-4-2-5(1)9-7-3-6(7)8-4/h1,6H,2-3H2
InChIKeyXGYMXEKQOQZSCN-UHFFFAOYSA-N
MW118.14 g/mol
LogP0.94
Rot. Bonds

About 2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene

2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene (PubChem CID 88866144) has the molecular formula C7H6N2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene.

Molecular Properties

Compound Name2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene
PubChem CID88866144
Molecular FormulaC7H6N2
Molecular Weight118.14 g/mol
Exact Mass118.05
IUPAC Name2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene
SMILESC1=C2CC1=NC1CC1=N2
InChIInChI=1S/C7H6N2/c1-4-2-5(1)9-7-3-6(7)8-4/h1,6H,2-3H2
InChIKeyXGYMXEKQOQZSCN-UHFFFAOYSA-N
XLogP0.94
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene?
The IUPAC name of 2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene (CID 88866144) is 2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene.
What is the SMILES notation for 2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene?
The canonical SMILES for 2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene is C1=C2CC1=NC1CC1=N2.
What is the InChIKey of 2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene?
The InChIKey is XGYMXEKQOQZSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2/c1-4-2-5(1)9-7-3-6(7)8-4/h1,6H,2-3H2.
What are the key properties of 2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene?
2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene has a molecular weight of 118.14 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diazatricyclo[5.1.1.03,5]nona-1(8),2,6-triene is sourced from PubChem (CID 88866144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).