ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate

C13H10N2O3 — CID 23465061

IUPACethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1conc1-c1cccc(C#N)c1
InChIInChI=1S/C13H10N2O3/c1-2-17-13(16)11-8-18-15-12(11)10-5-3-4-9(6-10)7-14/h3-6,8H,2H2,1H3
InChIKeyONKWRMKPKOHPKP-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.39
Rot. Bonds3

About ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate

ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 23465061) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate
PubChem CID23465061
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Nameethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1conc1-c1cccc(C#N)c1
InChIInChI=1S/C13H10N2O3/c1-2-17-13(16)11-8-18-15-12(11)10-5-3-4-9(6-10)7-14/h3-6,8H,2H2,1H3
InChIKeyONKWRMKPKOHPKP-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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Related Compounds

ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
ethyl 3-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
CID 23465079
ethyl 3-(4-ethylphenyl)-1,2-oxazole-4-carboxylate
CID 867446
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
CID 162654274
ethyl 2-(3-cyanoanilino)pyridine-3-carboxylate
CID 19085386
ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986795
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
CID 131988139
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate (CID 23465061) is ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1conc1-c1cccc(C#N)c1.
What is the InChIKey of ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is ONKWRMKPKOHPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-2-17-13(16)11-8-18-15-12(11)10-5-3-4-9(6-10)7-14/h3-6,8H,2H2,1H3.
What are the key properties of ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate?
ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-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 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 23465061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).