11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C9H4N6O — CID 155490229

IUPAC11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILES[N-]=[N+]=Nc1ccc2c(n1)oc1cncnc12
InChIInChI=1S/C9H4N6O/c10-15-14-7-2-1-5-8-6(3-11-4-12-8)16-9(5)13-7/h1-4H
InChIKeySKUXAETYEXGZLR-UHFFFAOYSA-N
MW212.17 g/mol
LogP2.71
Rot. Bonds1

About 11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 155490229) has the molecular formula C9H4N6O and a molecular weight of 212.17 g/mol. Its IUPAC name is 11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID155490229
Molecular FormulaC9H4N6O
Molecular Weight212.17 g/mol
Exact Mass212.04
IUPAC Name11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILES[N-]=[N+]=Nc1ccc2c(n1)oc1cncnc12
InChIInChI=1S/C9H4N6O/c10-15-14-7-2-1-5-8-6(3-11-4-12-8)16-9(5)13-7/h1-4H
InChIKeySKUXAETYEXGZLR-UHFFFAOYSA-N
XLogP2.71
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 155490229) is 11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is [N-]=[N+]=Nc1ccc2c(n1)oc1cncnc12.
What is the InChIKey of 11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is SKUXAETYEXGZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N6O/c10-15-14-7-2-1-5-8-6(3-11-4-12-8)16-9(5)13-7/h1-4H.
What are the key properties of 11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 212.17 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-azido-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 155490229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).