10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene

C8H8IN3O — CID 129261867

IUPAC10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene
SMILESIN1CCn2c(nc3occc32)C1
InChIInChI=1S/C8H8IN3O/c9-11-2-3-12-6-1-4-13-8(6)10-7(12)5-11/h1,4H,2-3,5H2
InChIKeyWDAJGVCBTDOOSS-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.79
Rot. Bonds

About 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene

10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene (PubChem CID 129261867) has the molecular formula C8H8IN3O and a molecular weight of 289.08 g/mol. Its IUPAC name is 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene.

Molecular Properties

Compound Name10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene
PubChem CID129261867
Molecular FormulaC8H8IN3O
Molecular Weight289.08 g/mol
Exact Mass288.97
IUPAC Name10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene
SMILESIN1CCn2c(nc3occc32)C1
InChIInChI=1S/C8H8IN3O/c9-11-2-3-12-6-1-4-13-8(6)10-7(12)5-11/h1,4H,2-3,5H2
InChIKeyWDAJGVCBTDOOSS-UHFFFAOYSA-N
XLogP1.79
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-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 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene?
The IUPAC name of 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene (CID 129261867) is 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene.
What is the SMILES notation for 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene?
The canonical SMILES for 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene is IN1CCn2c(nc3occc32)C1.
What is the InChIKey of 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene?
The InChIKey is WDAJGVCBTDOOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN3O/c9-11-2-3-12-6-1-4-13-8(6)10-7(12)5-11/h1,4H,2-3,5H2.
What are the key properties of 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene?
10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene has a molecular weight of 289.08 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-iodo-5-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene is sourced from PubChem (CID 129261867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).