ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate

C11H10N2O5 — CID 165437366

IUPACethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C11H10N2O5/c1-2-16-11(15)17-8-5-3-7(4-6-8)9-12-10(14)18-13-9/h3-6H,2H2,1H3,(H,12,13,14)
InChIKeyULVAYMSMEACATQ-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.57
Rot. Bonds3

About ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate

ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate (PubChem CID 165437366) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate
PubChem CID165437366
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Nameethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C11H10N2O5/c1-2-16-11(15)17-8-5-3-7(4-6-8)9-12-10(14)18-13-9/h3-6H,2H2,1H3,(H,12,13,14)
InChIKeyULVAYMSMEACATQ-UHFFFAOYSA-N
XLogP1.57
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate?
The IUPAC name of ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate (CID 165437366) is ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate.
What is the SMILES notation for ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate?
The canonical SMILES for ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate is CCOC(=O)Oc1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate?
The InChIKey is ULVAYMSMEACATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-2-16-11(15)17-8-5-3-7(4-6-8)9-12-10(14)18-13-9/h3-6H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate?
ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate has a molecular weight of 250.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl] carbonate is sourced from PubChem (CID 165437366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).