(3-acetyloxy-2-azidopropyl) acetate

C7H11N3O4 — CID 20578403

IUPAC(3-acetyloxy-2-azidopropyl) acetate
SMILESCC(=O)OCC(COC(C)=O)N=[N+]=[N-]
InChIInChI=1S/C7H11N3O4/c1-5(11)13-3-7(9-10-8)4-14-6(2)12/h7H,3-4H2,1-2H3
InChIKeyYXFKZEYPPADWRN-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.79
Rot. Bonds5

About (3-acetyloxy-2-azidopropyl) acetate

(3-acetyloxy-2-azidopropyl) acetate (PubChem CID 20578403) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is (3-acetyloxy-2-azidopropyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-2-azidopropyl) acetate
PubChem CID20578403
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name(3-acetyloxy-2-azidopropyl) acetate
SMILESCC(=O)OCC(COC(C)=O)N=[N+]=[N-]
InChIInChI=1S/C7H11N3O4/c1-5(11)13-3-7(9-10-8)4-14-6(2)12/h7H,3-4H2,1-2H3
InChIKeyYXFKZEYPPADWRN-UHFFFAOYSA-N
XLogP0.79
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-acetyloxy-2-azidopropyl) acetate?
The IUPAC name of (3-acetyloxy-2-azidopropyl) acetate (CID 20578403) is (3-acetyloxy-2-azidopropyl) acetate.
What is the SMILES notation for (3-acetyloxy-2-azidopropyl) acetate?
The canonical SMILES for (3-acetyloxy-2-azidopropyl) acetate is CC(=O)OCC(COC(C)=O)N=[N+]=[N-].
What is the InChIKey of (3-acetyloxy-2-azidopropyl) acetate?
The InChIKey is YXFKZEYPPADWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-5(11)13-3-7(9-10-8)4-14-6(2)12/h7H,3-4H2,1-2H3.
What are the key properties of (3-acetyloxy-2-azidopropyl) acetate?
(3-acetyloxy-2-azidopropyl) acetate has a molecular weight of 201.18 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-azidopropyl) acetate is sourced from PubChem (CID 20578403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).