3-azabicyclo[4.1.1]octa-2,4,6-triene

C7H7N — CID 177007897

IUPAC3-azabicyclo[4.1.1]octa-2,4,6-triene
SMILESC1=CC2=CC(C=N1)C2
InChIInChI=1S/C7H7N/c1-2-8-5-7-3-6(1)4-7/h1-3,5,7H,4H2
InChIKeySGCXLMYWNSWQCL-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.53
Rot. Bonds

About 3-azabicyclo[4.1.1]octa-2,4,6-triene

3-azabicyclo[4.1.1]octa-2,4,6-triene (PubChem CID 177007897) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is 3-azabicyclo[4.1.1]octa-2,4,6-triene.

Molecular Properties

Compound Name3-azabicyclo[4.1.1]octa-2,4,6-triene
PubChem CID177007897
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name3-azabicyclo[4.1.1]octa-2,4,6-triene
SMILESC1=CC2=CC(C=N1)C2
InChIInChI=1S/C7H7N/c1-2-8-5-7-3-6(1)4-7/h1-3,5,7H,4H2
InChIKeySGCXLMYWNSWQCL-UHFFFAOYSA-N
XLogP1.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[4.1.1]octa-2,4,6-triene?
The IUPAC name of 3-azabicyclo[4.1.1]octa-2,4,6-triene (CID 177007897) is 3-azabicyclo[4.1.1]octa-2,4,6-triene.
What is the SMILES notation for 3-azabicyclo[4.1.1]octa-2,4,6-triene?
The canonical SMILES for 3-azabicyclo[4.1.1]octa-2,4,6-triene is C1=CC2=CC(C=N1)C2.
What is the InChIKey of 3-azabicyclo[4.1.1]octa-2,4,6-triene?
The InChIKey is SGCXLMYWNSWQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c1-2-8-5-7-3-6(1)4-7/h1-3,5,7H,4H2.
What are the key properties of 3-azabicyclo[4.1.1]octa-2,4,6-triene?
3-azabicyclo[4.1.1]octa-2,4,6-triene has a molecular weight of 105.14 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[4.1.1]octa-2,4,6-triene is sourced from PubChem (CID 177007897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).