10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene

C8H8IN3O — CID 129261870

IUPAC10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
SMILESIN1CCn2c(nc3cocc32)C1
InChIInChI=1S/C8H8IN3O/c9-11-1-2-12-7-5-13-4-6(7)10-8(12)3-11/h4-5H,1-3H2
InChIKeyZOQBTIKKJYXKBT-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.79
Rot. Bonds

About 10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene

10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene (PubChem CID 129261870) has the molecular formula C8H8IN3O and a molecular weight of 289.08 g/mol. Its IUPAC name is 10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene.

Molecular Properties

Compound Name10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
PubChem CID129261870
Molecular FormulaC8H8IN3O
Molecular Weight289.08 g/mol
Exact Mass288.97
IUPAC Name10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
SMILESIN1CCn2c(nc3cocc32)C1
InChIInChI=1S/C8H8IN3O/c9-11-1-2-12-7-5-13-4-6(7)10-8(12)3-11/h4-5H,1-3H2
InChIKeyZOQBTIKKJYXKBT-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'}

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Frequently Asked Questions

What is the IUPAC name of 10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The IUPAC name of 10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene (CID 129261870) is 10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene.
What is the SMILES notation for 10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The canonical SMILES for 10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene is IN1CCn2c(nc3cocc32)C1.
What is the InChIKey of 10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The InChIKey is ZOQBTIKKJYXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN3O/c9-11-1-2-12-7-5-13-4-6(7)10-8(12)3-11/h4-5H,1-3H2.
What are the key properties of 10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
10-iodo-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-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-4-oxa-1,7,10-triazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene is sourced from PubChem (CID 129261870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).