ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate

C14H14N2O5 — CID 104842760

IUPACethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cccc([N+](=O)[O-])c2)nc1CC
InChIInChI=1S/C14H14N2O5/c1-3-11-12(14(17)20-4-2)21-13(15-11)9-6-5-7-10(8-9)16(18)19/h5-8H,3-4H2,1-2H3
InChIKeyJQOLEIKIFWLDBI-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.99
Rot. Bonds5

About ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate

ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate (PubChem CID 104842760) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
PubChem CID104842760
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Nameethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(-c2cccc([N+](=O)[O-])c2)nc1CC
InChIInChI=1S/C14H14N2O5/c1-3-11-12(14(17)20-4-2)21-13(15-11)9-6-5-7-10(8-9)16(18)19/h5-8H,3-4H2,1-2H3
InChIKeyJQOLEIKIFWLDBI-UHFFFAOYSA-N
XLogP2.99
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-methylphenyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372587
ethyl 4-ethyl-2-(5-methylfuran-3-yl)-1,3-oxazole-5-carboxylate
CID 114823849
2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol
CID 25147932
ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate
CID 70164860
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
CID 12784909
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
5-ethoxy-2-(3-nitrophenyl)-1,3-oxazole
CID 132589107
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate (CID 104842760) is ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(-c2cccc([N+](=O)[O-])c2)nc1CC.
What is the InChIKey of ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is JQOLEIKIFWLDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-3-11-12(14(17)20-4-2)21-13(15-11)9-6-5-7-10(8-9)16(18)19/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate?
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 104842760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).