ethyl 2-ethynyl-1,3-oxazole-4-carboxylate

C8H7NO3 — CID 11194529

IUPACethyl 2-ethynyl-1,3-oxazole-4-carboxylate
SMILESC#Cc1nc(C(=O)OCC)co1
InChIInChI=1S/C8H7NO3/c1-3-7-9-6(5-12-7)8(10)11-4-2/h1,5H,4H2,2H3
InChIKeyHOBJTKPWDGVNHQ-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.83
Rot. Bonds2

About ethyl 2-ethynyl-1,3-oxazole-4-carboxylate

ethyl 2-ethynyl-1,3-oxazole-4-carboxylate (PubChem CID 11194529) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is ethyl 2-ethynyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethynyl-1,3-oxazole-4-carboxylate
PubChem CID11194529
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Nameethyl 2-ethynyl-1,3-oxazole-4-carboxylate
SMILESC#Cc1nc(C(=O)OCC)co1
InChIInChI=1S/C8H7NO3/c1-3-7-9-6(5-12-7)8(10)11-4-2/h1,5H,4H2,2H3
InChIKeyHOBJTKPWDGVNHQ-UHFFFAOYSA-N
XLogP0.83
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethynyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-ethynyl-1,3-oxazole-4-carboxylate (CID 11194529) is ethyl 2-ethynyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-ethynyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-ethynyl-1,3-oxazole-4-carboxylate is C#Cc1nc(C(=O)OCC)co1.
What is the InChIKey of ethyl 2-ethynyl-1,3-oxazole-4-carboxylate?
The InChIKey is HOBJTKPWDGVNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-3-7-9-6(5-12-7)8(10)11-4-2/h1,5H,4H2,2H3.
What are the key properties of ethyl 2-ethynyl-1,3-oxazole-4-carboxylate?
ethyl 2-ethynyl-1,3-oxazole-4-carboxylate has a molecular weight of 165.15 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethynyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11194529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).