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

C12H10N2O5 — CID 19614711

IUPACethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O5/c1-2-18-12(15)10-11(19-7-13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
InChIKeyWFXGNVYQHVQFKU-UHFFFAOYSA-N
MW262.22 g/mol
LogP2.43
Rot. Bonds4

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

ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate (PubChem CID 19614711) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate
PubChem CID19614711
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Nameethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N2O5/c1-2-18-12(15)10-11(19-7-13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
InChIKeyWFXGNVYQHVQFKU-UHFFFAOYSA-N
XLogP2.43
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 52.43
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'}

Analyze ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate (CID 19614711) is ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is WFXGNVYQHVQFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-2-18-12(15)10-11(19-7-13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate?
ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 262.22 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 19614711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).