[(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate

C13H11N3O3 — CID 11777213

IUPAC[(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1CC=CC(=O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C13H11N3O3/c14-16-15-10-7-4-8-11(17)12(10)19-13(18)9-5-2-1-3-6-9/h1-6,8,10,12H,7H2/t10-,12+/m1/s1
InChIKeyUQPBBUXBHYRSRM-PWSUYJOCSA-N
MW257.25 g/mol
LogP2.42
Rot. Bonds3

About [(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate

[(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate (PubChem CID 11777213) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is [(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate
PubChem CID11777213
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name[(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1CC=CC(=O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C13H11N3O3/c14-16-15-10-7-4-8-11(17)12(10)19-13(18)9-5-2-1-3-6-9/h1-6,8,10,12H,7H2/t10-,12+/m1/s1
InChIKeyUQPBBUXBHYRSRM-PWSUYJOCSA-N
XLogP2.42
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate?
The IUPAC name of [(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate (CID 11777213) is [(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate is [N-]=[N+]=N[C@@H]1CC=CC(=O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate?
The InChIKey is UQPBBUXBHYRSRM-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H11N3O3/c14-16-15-10-7-4-8-11(17)12(10)19-13(18)9-5-2-1-3-6-9/h1-6,8,10,12H,7H2/t10-,12+/m1/s1.
What are the key properties of [(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate?
[(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate has a molecular weight of 257.25 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-azido-2-oxocyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 11777213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).