ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate

C13H10N2O3 — CID 90456179

IUPACethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1ocnc1-c1ccc(C#N)cc1
InChIInChI=1S/C13H10N2O3/c1-2-17-13(16)12-11(15-8-18-12)10-5-3-9(7-14)4-6-10/h3-6,8H,2H2,1H3
InChIKeyXNUCNPFWIIYOMO-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.39
Rot. Bonds3

About ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate

ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate (PubChem CID 90456179) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
PubChem CID90456179
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Nameethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1ocnc1-c1ccc(C#N)cc1
InChIInChI=1S/C13H10N2O3/c1-2-17-13(16)12-11(15-8-18-12)10-5-3-9(7-14)4-6-10/h3-6,8H,2H2,1H3
InChIKeyXNUCNPFWIIYOMO-UHFFFAOYSA-N
XLogP2.39
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate (CID 90456179) is ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1ocnc1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is XNUCNPFWIIYOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-2-17-13(16)12-11(15-8-18-12)10-5-3-9(7-14)4-6-10/h3-6,8H,2H2,1H3.
What are the key properties of ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate?
ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate has a molecular weight of 242.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanophenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 90456179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).