[2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate

C11H13NO3 — CID 69190602

IUPAC[2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate
SMILESCC(=O)OC1=C(C2CCN2)C(=O)CC=C1
InChIInChI=1S/C11H13NO3/c1-7(13)15-10-4-2-3-9(14)11(10)8-5-6-12-8/h2,4,8,12H,3,5-6H2,1H3
InChIKeyXZKNGUDJCFCXEN-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.69
Rot. Bonds2

About [2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate

[2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate (PubChem CID 69190602) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is [2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate.

Molecular Properties

Compound Name[2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate
PubChem CID69190602
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name[2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate
SMILESCC(=O)OC1=C(C2CCN2)C(=O)CC=C1
InChIInChI=1S/C11H13NO3/c1-7(13)15-10-4-2-3-9(14)11(10)8-5-6-12-8/h2,4,8,12H,3,5-6H2,1H3
InChIKeyXZKNGUDJCFCXEN-UHFFFAOYSA-N
XLogP0.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate?
The IUPAC name of [2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate (CID 69190602) is [2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate.
What is the SMILES notation for [2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate?
The canonical SMILES for [2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate is CC(=O)OC1=C(C2CCN2)C(=O)CC=C1.
What is the InChIKey of [2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate?
The InChIKey is XZKNGUDJCFCXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(13)15-10-4-2-3-9(14)11(10)8-5-6-12-8/h2,4,8,12H,3,5-6H2,1H3.
What are the key properties of [2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate?
[2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate has a molecular weight of 207.23 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-2-yl)-3-oxocyclohexa-1,5-dien-1-yl] acetate is sourced from PubChem (CID 69190602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).