4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane

C5H8N3O4P — CID 102119002

IUPAC4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane
SMILES[N-]=[N+]=NCC12CO[P+]([O-])(OC1)OC2
InChIInChI=1S/C5H8N3O4P/c6-8-7-1-5-2-10-13(9,11-3-5)12-4-5/h1-4H2
InChIKeyIHTIIIMVCUHGKK-UHFFFAOYSA-N
MW205.11 g/mol
LogP0.40
Rot. Bonds2

About 4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane

4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane (PubChem CID 102119002) has the molecular formula C5H8N3O4P and a molecular weight of 205.11 g/mol. Its IUPAC name is 4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane
PubChem CID102119002
Molecular FormulaC5H8N3O4P
Molecular Weight205.11 g/mol
Exact Mass205.03
IUPAC Name4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane
SMILES[N-]=[N+]=NCC12CO[P+]([O-])(OC1)OC2
InChIInChI=1S/C5H8N3O4P/c6-8-7-1-5-2-10-13(9,11-3-5)12-4-5/h1-4H2
InChIKeyIHTIIIMVCUHGKK-UHFFFAOYSA-N
XLogP0.40
TPSA99.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 50.40
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane?
The IUPAC name of 4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane (CID 102119002) is 4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane.
What is the SMILES notation for 4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane?
The canonical SMILES for 4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane is [N-]=[N+]=NCC12CO[P+]([O-])(OC1)OC2.
What is the InChIKey of 4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane?
The InChIKey is IHTIIIMVCUHGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N3O4P/c6-8-7-1-5-2-10-13(9,11-3-5)12-4-5/h1-4H2.
What are the key properties of 4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane?
4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane has a molecular weight of 205.11 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-oxido-2,6,7-trioxa-1-phosphoniabicyclo[2.2.2]octane is sourced from PubChem (CID 102119002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).