2-azabicyclo[3.2.0]hepta-1,3,6-triene

C6H5N — CID 86260209

IUPAC2-azabicyclo[3.2.0]hepta-1,3,6-triene
SMILESC1=CC2C=CC2=N1
InChIInChI=1S/C6H5N/c1-2-6-5(1)3-4-7-6/h1-5H
InChIKeyLLYPFVIXXHSBEK-UHFFFAOYSA-N
MW91.11 g/mol
LogP1.14
Rot. Bonds

About 2-azabicyclo[3.2.0]hepta-1,3,6-triene

2-azabicyclo[3.2.0]hepta-1,3,6-triene (PubChem CID 86260209) has the molecular formula C6H5N and a molecular weight of 91.11 g/mol. Its IUPAC name is 2-azabicyclo[3.2.0]hepta-1,3,6-triene.

Molecular Properties

Compound Name2-azabicyclo[3.2.0]hepta-1,3,6-triene
PubChem CID86260209
Molecular FormulaC6H5N
Molecular Weight91.11 g/mol
Exact Mass91.04
IUPAC Name2-azabicyclo[3.2.0]hepta-1,3,6-triene
SMILESC1=CC2C=CC2=N1
InChIInChI=1S/C6H5N/c1-2-6-5(1)3-4-7-6/h1-5H
InChIKeyLLYPFVIXXHSBEK-UHFFFAOYSA-N
XLogP1.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.11
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[3.2.0]hepta-1,3,6-triene?
The IUPAC name of 2-azabicyclo[3.2.0]hepta-1,3,6-triene (CID 86260209) is 2-azabicyclo[3.2.0]hepta-1,3,6-triene.
What is the SMILES notation for 2-azabicyclo[3.2.0]hepta-1,3,6-triene?
The canonical SMILES for 2-azabicyclo[3.2.0]hepta-1,3,6-triene is C1=CC2C=CC2=N1.
What is the InChIKey of 2-azabicyclo[3.2.0]hepta-1,3,6-triene?
The InChIKey is LLYPFVIXXHSBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N/c1-2-6-5(1)3-4-7-6/h1-5H.
What are the key properties of 2-azabicyclo[3.2.0]hepta-1,3,6-triene?
2-azabicyclo[3.2.0]hepta-1,3,6-triene has a molecular weight of 91.11 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[3.2.0]hepta-1,3,6-triene is sourced from PubChem (CID 86260209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).