3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene

C8H9N3O — CID 96736354

IUPAC3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene
SMILESc1cc2nc3n(c2o1)CCNC3
InChIInChI=1S/C8H9N3O/c1-4-12-8-6(1)10-7-5-9-2-3-11(7)8/h1,4,9H,2-3,5H2
InChIKeyKJSYGRLGTGUXKL-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.73
Rot. Bonds

About 3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene

3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene (PubChem CID 96736354) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene.

Molecular Properties

Compound Name3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene
PubChem CID96736354
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene
SMILESc1cc2nc3n(c2o1)CCNC3
InChIInChI=1S/C8H9N3O/c1-4-12-8-6(1)10-7-5-9-2-3-11(7)8/h1,4,9H,2-3,5H2
InChIKeyKJSYGRLGTGUXKL-UHFFFAOYSA-N
XLogP0.73
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-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-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene?
The IUPAC name of 3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene (CID 96736354) is 3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene.
What is the SMILES notation for 3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene?
The canonical SMILES for 3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene is c1cc2nc3n(c2o1)CCNC3.
What is the InChIKey of 3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene?
The InChIKey is KJSYGRLGTGUXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-4-12-8-6(1)10-7-5-9-2-3-11(7)8/h1,4,9H,2-3,5H2.
What are the key properties of 3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene?
3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene has a molecular weight of 163.18 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene is sourced from PubChem (CID 96736354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).