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

C12H15N3O2 — CID 177387243

IUPAC2-(2-azido-2-phenylethyl)-1,4-dioxane
SMILES[N-]=[N+]=NC(CC1COCCO1)c1ccccc1
InChIInChI=1S/C12H15N3O2/c13-15-14-12(10-4-2-1-3-5-10)8-11-9-16-6-7-17-11/h1-5,11-12H,6-9H2
InChIKeyAPYSSTBBDNTSLX-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.84
Rot. Bonds4

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

2-(2-azido-2-phenylethyl)-1,4-dioxane (PubChem CID 177387243) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2-azido-2-phenylethyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(2-azido-2-phenylethyl)-1,4-dioxane
PubChem CID177387243
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(2-azido-2-phenylethyl)-1,4-dioxane
SMILES[N-]=[N+]=NC(CC1COCCO1)c1ccccc1
InChIInChI=1S/C12H15N3O2/c13-15-14-12(10-4-2-1-3-5-10)8-11-9-16-6-7-17-11/h1-5,11-12H,6-9H2
InChIKeyAPYSSTBBDNTSLX-UHFFFAOYSA-N
XLogP2.84
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.84
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-phenylethyl)-1,4-dioxane?
The IUPAC name of 2-(2-azido-2-phenylethyl)-1,4-dioxane (CID 177387243) is 2-(2-azido-2-phenylethyl)-1,4-dioxane.
What is the SMILES notation for 2-(2-azido-2-phenylethyl)-1,4-dioxane?
The canonical SMILES for 2-(2-azido-2-phenylethyl)-1,4-dioxane is [N-]=[N+]=NC(CC1COCCO1)c1ccccc1.
What is the InChIKey of 2-(2-azido-2-phenylethyl)-1,4-dioxane?
The InChIKey is APYSSTBBDNTSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-15-14-12(10-4-2-1-3-5-10)8-11-9-16-6-7-17-11/h1-5,11-12H,6-9H2.
What are the key properties of 2-(2-azido-2-phenylethyl)-1,4-dioxane?
2-(2-azido-2-phenylethyl)-1,4-dioxane has a molecular weight of 233.27 g/mol, XLogP of 2.84, 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-phenylethyl)-1,4-dioxane is sourced from PubChem (CID 177387243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).