2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane

C16H17N3O2 — CID 177446598

IUPAC2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane
SMILES[N-]=[N+]=NC(CC1COCCO1)c1cccc2ccccc12
InChIInChI=1S/C16H17N3O2/c17-19-18-16(10-13-11-20-8-9-21-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,16H,8-11H2
InChIKeyYAYMTHYEWWESAB-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.00
Rot. Bonds4

About 2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane

2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane (PubChem CID 177446598) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane
PubChem CID177446598
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane
SMILES[N-]=[N+]=NC(CC1COCCO1)c1cccc2ccccc12
InChIInChI=1S/C16H17N3O2/c17-19-18-16(10-13-11-20-8-9-21-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,16H,8-11H2
InChIKeyYAYMTHYEWWESAB-UHFFFAOYSA-N
XLogP4.00
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.00
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-naphthalen-1-ylethyl)-1,4-dioxane?
The IUPAC name of 2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane (CID 177446598) is 2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane.
What is the SMILES notation for 2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane?
The canonical SMILES for 2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane is [N-]=[N+]=NC(CC1COCCO1)c1cccc2ccccc12.
What is the InChIKey of 2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane?
The InChIKey is YAYMTHYEWWESAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-19-18-16(10-13-11-20-8-9-21-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,16H,8-11H2.
What are the key properties of 2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane?
2-(2-azido-2-naphthalen-1-ylethyl)-1,4-dioxane has a molecular weight of 283.33 g/mol, XLogP of 4.00, 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-naphthalen-1-ylethyl)-1,4-dioxane is sourced from PubChem (CID 177446598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).