2-(2-azido-2-phenylpropyl)-1,4-dioxane

C13H17N3O2 — CID 177440548

IUPAC2-(2-azido-2-phenylpropyl)-1,4-dioxane
SMILESCC(CC1COCCO1)(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H17N3O2/c1-13(15-16-14,11-5-3-2-4-6-11)9-12-10-17-7-8-18-12/h2-6,12H,7-10H2,1H3
InChIKeyOOLBXNNOOIVRDI-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.02
Rot. Bonds4

About 2-(2-azido-2-phenylpropyl)-1,4-dioxane

2-(2-azido-2-phenylpropyl)-1,4-dioxane (PubChem CID 177440548) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(2-azido-2-phenylpropyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(2-azido-2-phenylpropyl)-1,4-dioxane
PubChem CID177440548
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(2-azido-2-phenylpropyl)-1,4-dioxane
SMILESCC(CC1COCCO1)(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H17N3O2/c1-13(15-16-14,11-5-3-2-4-6-11)9-12-10-17-7-8-18-12/h2-6,12H,7-10H2,1H3
InChIKeyOOLBXNNOOIVRDI-UHFFFAOYSA-N
XLogP3.02
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-azido-2-phenylpropyl)-1,4-dioxane?
The IUPAC name of 2-(2-azido-2-phenylpropyl)-1,4-dioxane (CID 177440548) is 2-(2-azido-2-phenylpropyl)-1,4-dioxane.
What is the SMILES notation for 2-(2-azido-2-phenylpropyl)-1,4-dioxane?
The canonical SMILES for 2-(2-azido-2-phenylpropyl)-1,4-dioxane is CC(CC1COCCO1)(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of 2-(2-azido-2-phenylpropyl)-1,4-dioxane?
The InChIKey is OOLBXNNOOIVRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(15-16-14,11-5-3-2-4-6-11)9-12-10-17-7-8-18-12/h2-6,12H,7-10H2,1H3.
What are the key properties of 2-(2-azido-2-phenylpropyl)-1,4-dioxane?
2-(2-azido-2-phenylpropyl)-1,4-dioxane has a molecular weight of 247.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azido-2-phenylpropyl)-1,4-dioxane is sourced from PubChem (CID 177440548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).