3-azabicyclo[4.1.0]hepta-2,4,6-triene

C6H5N — CID 45079532

IUPAC3-azabicyclo[4.1.0]hepta-2,4,6-triene
SMILESC1=CC2=CC2C=N1
InChIInChI=1S/C6H5N/c1-2-7-4-6-3-5(1)6/h1-4,6H
InChIKeyKUFDZIPZOHWYMD-UHFFFAOYSA-N
MW91.11 g/mol
LogP1.14
Rot. Bonds

About 3-azabicyclo[4.1.0]hepta-2,4,6-triene

3-azabicyclo[4.1.0]hepta-2,4,6-triene (PubChem CID 45079532) has the molecular formula C6H5N and a molecular weight of 91.11 g/mol. Its IUPAC name is 3-azabicyclo[4.1.0]hepta-2,4,6-triene.

Molecular Properties

Compound Name3-azabicyclo[4.1.0]hepta-2,4,6-triene
PubChem CID45079532
Molecular FormulaC6H5N
Molecular Weight91.11 g/mol
Exact Mass91.04
IUPAC Name3-azabicyclo[4.1.0]hepta-2,4,6-triene
SMILESC1=CC2=CC2C=N1
InChIInChI=1S/C6H5N/c1-2-7-4-6-3-5(1)6/h1-4,6H
InChIKeyKUFDZIPZOHWYMD-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 3-azabicyclo[4.1.0]hepta-2,4,6-triene?
The IUPAC name of 3-azabicyclo[4.1.0]hepta-2,4,6-triene (CID 45079532) is 3-azabicyclo[4.1.0]hepta-2,4,6-triene.
What is the SMILES notation for 3-azabicyclo[4.1.0]hepta-2,4,6-triene?
The canonical SMILES for 3-azabicyclo[4.1.0]hepta-2,4,6-triene is C1=CC2=CC2C=N1.
What is the InChIKey of 3-azabicyclo[4.1.0]hepta-2,4,6-triene?
The InChIKey is KUFDZIPZOHWYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N/c1-2-7-4-6-3-5(1)6/h1-4,6H.
What are the key properties of 3-azabicyclo[4.1.0]hepta-2,4,6-triene?
3-azabicyclo[4.1.0]hepta-2,4,6-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 3-azabicyclo[4.1.0]hepta-2,4,6-triene is sourced from PubChem (CID 45079532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).