ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate

C7H11NO4 — CID 102571184

IUPACethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate
SMILESCCOC(=O)C1(C)ON=C(C)O1
InChIInChI=1S/C7H11NO4/c1-4-10-6(9)7(3)11-5(2)8-12-7/h4H2,1-3H3
InChIKeyHOQMGQIYBOPBRA-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.65
Rot. Bonds2

About ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate

ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate (PubChem CID 102571184) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate
PubChem CID102571184
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate
SMILESCCOC(=O)C1(C)ON=C(C)O1
InChIInChI=1S/C7H11NO4/c1-4-10-6(9)7(3)11-5(2)8-12-7/h4H2,1-3H3
InChIKeyHOQMGQIYBOPBRA-UHFFFAOYSA-N
XLogP0.65
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate (CID 102571184) is ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate is CCOC(=O)C1(C)ON=C(C)O1.
What is the InChIKey of ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate?
The InChIKey is HOQMGQIYBOPBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4-10-6(9)7(3)11-5(2)8-12-7/h4H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate?
ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate has a molecular weight of 173.17 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate is sourced from PubChem (CID 102571184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).