3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene

C4H3N3O — CID 54735809

IUPAC3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene
SMILESc1cc2n[nH]c-2no1
InChIInChI=1S/C4H3N3O/c1-2-8-7-4-3(1)5-6-4/h1-2H,(H,6,7)
InChIKeyKVQJXICOAGXZRL-UHFFFAOYSA-N
MW109.09 g/mol
LogP0.50
Rot. Bonds

About 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene

3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene (PubChem CID 54735809) has the molecular formula C4H3N3O and a molecular weight of 109.09 g/mol. Its IUPAC name is 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene.

Molecular Properties

Compound Name3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene
PubChem CID54735809
Molecular FormulaC4H3N3O
Molecular Weight109.09 g/mol
Exact Mass109.03
IUPAC Name3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene
SMILESc1cc2n[nH]c-2no1
InChIInChI=1S/C4H3N3O/c1-2-8-7-4-3(1)5-6-4/h1-2H,(H,6,7)
InChIKeyKVQJXICOAGXZRL-UHFFFAOYSA-N
XLogP0.50
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.09
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene?
The IUPAC name of 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene (CID 54735809) is 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene.
What is the SMILES notation for 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene?
The canonical SMILES for 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene is c1cc2n[nH]c-2no1.
What is the InChIKey of 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene?
The InChIKey is KVQJXICOAGXZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O/c1-2-8-7-4-3(1)5-6-4/h1-2H,(H,6,7).
What are the key properties of 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene?
3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene has a molecular weight of 109.09 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-2,7,8-triazabicyclo[4.2.0]octa-1,4,6-triene is sourced from PubChem (CID 54735809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).