(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane

C6H7N3O3 — CID 6613207

IUPAC(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
SMILES[N-]=[N+]=N[C@@H]1C2CO[C@H](O2)[C@H]2O[C@H]21
InChIInChI=1S/C6H7N3O3/c7-9-8-3-2-1-10-6(11-2)5-4(3)12-5/h2-6H,1H2/t2?,3-,4+,5+,6-/m1/s1
InChIKeyNLPHAUCHWQDJLQ-DXQLJALPSA-N
MW169.14 g/mol
LogP0.19
Rot. Bonds1

About (1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane

(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane (PubChem CID 6613207) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is (1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane.

Molecular Properties

Compound Name(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
PubChem CID6613207
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
SMILES[N-]=[N+]=N[C@@H]1C2CO[C@H](O2)[C@H]2O[C@H]21
InChIInChI=1S/C6H7N3O3/c7-9-8-3-2-1-10-6(11-2)5-4(3)12-5/h2-6H,1H2/t2?,3-,4+,5+,6-/m1/s1
InChIKeyNLPHAUCHWQDJLQ-DXQLJALPSA-N
XLogP0.19
TPSA79.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The IUPAC name of (1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane (CID 6613207) is (1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane.
What is the SMILES notation for (1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The canonical SMILES for (1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane is [N-]=[N+]=N[C@@H]1C2CO[C@H](O2)[C@H]2O[C@H]21.
What is the InChIKey of (1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The InChIKey is NLPHAUCHWQDJLQ-DXQLJALPSA-N. The full InChI is InChI=1S/C6H7N3O3/c7-9-8-3-2-1-10-6(11-2)5-4(3)12-5/h2-6H,1H2/t2?,3-,4+,5+,6-/m1/s1.
What are the key properties of (1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane has a molecular weight of 169.14 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane is sourced from PubChem (CID 6613207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).