2-(azidomethyl)-2,5-dimethyl-1,3-dioxane

C7H13N3O2 — CID 150809746

IUPAC2-(azidomethyl)-2,5-dimethyl-1,3-dioxane
SMILESCC1COC(C)(CN=[N+]=[N-])OC1
InChIInChI=1S/C7H13N3O2/c1-6-3-11-7(2,12-4-6)5-9-10-8/h6H,3-5H2,1-2H3
InChIKeyKHQHOYLEVNDMKP-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.70
Rot. Bonds2

About 2-(azidomethyl)-2,5-dimethyl-1,3-dioxane

2-(azidomethyl)-2,5-dimethyl-1,3-dioxane (PubChem CID 150809746) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(azidomethyl)-2,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-(azidomethyl)-2,5-dimethyl-1,3-dioxane
PubChem CID150809746
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-(azidomethyl)-2,5-dimethyl-1,3-dioxane
SMILESCC1COC(C)(CN=[N+]=[N-])OC1
InChIInChI=1S/C7H13N3O2/c1-6-3-11-7(2,12-4-6)5-9-10-8/h6H,3-5H2,1-2H3
InChIKeyKHQHOYLEVNDMKP-UHFFFAOYSA-N
XLogP1.70
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.70
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-(azidomethyl)-2,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-(azidomethyl)-2,5-dimethyl-1,3-dioxane (CID 150809746) is 2-(azidomethyl)-2,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-(azidomethyl)-2,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-(azidomethyl)-2,5-dimethyl-1,3-dioxane is CC1COC(C)(CN=[N+]=[N-])OC1.
What is the InChIKey of 2-(azidomethyl)-2,5-dimethyl-1,3-dioxane?
The InChIKey is KHQHOYLEVNDMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-6-3-11-7(2,12-4-6)5-9-10-8/h6H,3-5H2,1-2H3.
What are the key properties of 2-(azidomethyl)-2,5-dimethyl-1,3-dioxane?
2-(azidomethyl)-2,5-dimethyl-1,3-dioxane has a molecular weight of 171.20 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-2,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 150809746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).