5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C10H13N3O6 — CID 21354749

IUPAC5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)COCCN=[N+]=[N-])C(=O)O1
InChIInChI=1S/C10H13N3O6/c1-10(2)18-8(15)7(9(16)19-10)6(14)5-17-4-3-12-13-11/h7H,3-5H2,1-2H3
InChIKeyVJXPDVDCITWBHC-UHFFFAOYSA-N
MW271.23 g/mol
LogP0.33
Rot. Bonds6

About 5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 21354749) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is 5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID21354749
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)COCCN=[N+]=[N-])C(=O)O1
InChIInChI=1S/C10H13N3O6/c1-10(2)18-8(15)7(9(16)19-10)6(14)5-17-4-3-12-13-11/h7H,3-5H2,1-2H3
InChIKeyVJXPDVDCITWBHC-UHFFFAOYSA-N
XLogP0.33
TPSA127.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 21354749) is 5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(=O)COCCN=[N+]=[N-])C(=O)O1.
What is the InChIKey of 5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VJXPDVDCITWBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-10(2)18-8(15)7(9(16)19-10)6(14)5-17-4-3-12-13-11/h7H,3-5H2,1-2H3.
What are the key properties of 5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 271.23 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azidoethoxy)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 21354749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).