[3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate

C12H9NO5 — CID 70297971

IUPAC[3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C=C2OC(=O)NC2=O)c1
InChIInChI=1S/C12H9NO5/c1-7(14)17-9-4-2-3-8(5-9)6-10-11(15)13-12(16)18-10/h2-6H,1H3,(H,13,15,16)
InChIKeyJHVHTHXFZZTKOH-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.22
Rot. Bonds2

About [3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate

[3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate (PubChem CID 70297971) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is [3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate
PubChem CID70297971
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name[3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C=C2OC(=O)NC2=O)c1
InChIInChI=1S/C12H9NO5/c1-7(14)17-9-4-2-3-8(5-9)6-10-11(15)13-12(16)18-10/h2-6H,1H3,(H,13,15,16)
InChIKeyJHVHTHXFZZTKOH-UHFFFAOYSA-N
XLogP1.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate?
The IUPAC name of [3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate (CID 70297971) is [3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate is CC(=O)Oc1cccc(C=C2OC(=O)NC2=O)c1.
What is the InChIKey of [3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate?
The InChIKey is JHVHTHXFZZTKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-7(14)17-9-4-2-3-8(5-9)6-10-11(15)13-12(16)18-10/h2-6H,1H3,(H,13,15,16).
What are the key properties of [3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate?
[3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate has a molecular weight of 247.21 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 70297971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).