[(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate

C10H15N3O2 — CID 122388458

IUPAC[(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCCC/C=C\[C@H]1N=[N+]=[N-]
InChIInChI=1S/C10H15N3O2/c1-8(14)15-10-7-5-3-2-4-6-9(10)12-13-11/h4,6,9-10H,2-3,5,7H2,1H3/b6-4-/t9-,10-/m1/s1
InChIKeyXRFGQMQJTBCEBE-IVRGCMMQSA-N
MW209.25 g/mol
LogP2.73
Rot. Bonds2

About [(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate

[(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate (PubChem CID 122388458) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is [(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate
PubChem CID122388458
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name[(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CCCC/C=C\[C@H]1N=[N+]=[N-]
InChIInChI=1S/C10H15N3O2/c1-8(14)15-10-7-5-3-2-4-6-9(10)12-13-11/h4,6,9-10H,2-3,5,7H2,1H3/b6-4-/t9-,10-/m1/s1
InChIKeyXRFGQMQJTBCEBE-IVRGCMMQSA-N
XLogP2.73
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.73
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate?
The IUPAC name of [(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate (CID 122388458) is [(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate is CC(=O)O[C@@H]1CCCC/C=C\[C@H]1N=[N+]=[N-].
What is the InChIKey of [(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate?
The InChIKey is XRFGQMQJTBCEBE-IVRGCMMQSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-8(14)15-10-7-5-3-2-4-6-9(10)12-13-11/h4,6,9-10H,2-3,5,7H2,1H3/b6-4-/t9-,10-/m1/s1.
What are the key properties of [(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate?
[(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate has a molecular weight of 209.25 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3Z)-2-azidocyclooct-3-en-1-yl] acetate is sourced from PubChem (CID 122388458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).