(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate

C13H13NO5 — CID 10038385

IUPAC(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate
SMILESCC(=O)OCC1CC(C(=O)c2ccccc2)=[N+]([O-])O1
InChIInChI=1S/C13H13NO5/c1-9(15)18-8-11-7-12(14(17)19-11)13(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyUGPSDNHCIFKLRV-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.09
Rot. Bonds4

About (3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate

(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate (PubChem CID 10038385) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate.

Molecular Properties

Compound Name(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate
PubChem CID10038385
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate
SMILESCC(=O)OCC1CC(C(=O)c2ccccc2)=[N+]([O-])O1
InChIInChI=1S/C13H13NO5/c1-9(15)18-8-11-7-12(14(17)19-11)13(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyUGPSDNHCIFKLRV-UHFFFAOYSA-N
XLogP1.09
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate?
The IUPAC name of (3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate (CID 10038385) is (3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate.
What is the SMILES notation for (3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate?
The canonical SMILES for (3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate is CC(=O)OCC1CC(C(=O)c2ccccc2)=[N+]([O-])O1.
What is the InChIKey of (3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate?
The InChIKey is UGPSDNHCIFKLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-9(15)18-8-11-7-12(14(17)19-11)13(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of (3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate?
(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate has a molecular weight of 263.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate is sourced from PubChem (CID 10038385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).