ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

C12H11FN2O6 — CID 164681501

IUPACethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCCOC(=O)C1=[N+]([O-])OC(F)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11FN2O6/c1-2-20-12(16)10-9(11(13)21-15(10)19)7-4-3-5-8(6-7)14(17)18/h3-6,9,11H,2H2,1H3
InChIKeyNZAUPOQSSDRUTC-UHFFFAOYSA-N
MW298.23 g/mol
LogP1.43
Rot. Bonds4

About ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (PubChem CID 164681501) has the molecular formula C12H11FN2O6 and a molecular weight of 298.23 g/mol. Its IUPAC name is ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
PubChem CID164681501
Molecular FormulaC12H11FN2O6
Molecular Weight298.23 g/mol
Exact Mass298.06
IUPAC Nameethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCCOC(=O)C1=[N+]([O-])OC(F)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11FN2O6/c1-2-20-12(16)10-9(11(13)21-15(10)19)7-4-3-5-8(6-7)14(17)18/h3-6,9,11H,2H2,1H3
InChIKeyNZAUPOQSSDRUTC-UHFFFAOYSA-N
XLogP1.43
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 51.43
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The IUPAC name of ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (CID 164681501) is ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The canonical SMILES for ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is CCOC(=O)C1=[N+]([O-])OC(F)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The InChIKey is NZAUPOQSSDRUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O6/c1-2-20-12(16)10-9(11(13)21-15(10)19)7-4-3-5-8(6-7)14(17)18/h3-6,9,11H,2H2,1H3.
What are the key properties of ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate has a molecular weight of 298.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-4-(3-nitrophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is sourced from PubChem (CID 164681501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).