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

C11H7F2N3O5 — CID 115960759

IUPACethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H7F2N3O5/c1-2-20-11(17)10-15-14-9(21-10)5-3-6(12)7(13)4-8(5)16(18)19/h3-4H,2H2,1H3
InChIKeyOSDYEBSOPSBFKU-UHFFFAOYSA-N
MW299.19 g/mol
LogP2.10
Rot. Bonds4

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

ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 115960759) has the molecular formula C11H7F2N3O5 and a molecular weight of 299.19 g/mol. Its IUPAC name is ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID115960759
Molecular FormulaC11H7F2N3O5
Molecular Weight299.19 g/mol
Exact Mass299.04
IUPAC Nameethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H7F2N3O5/c1-2-20-11(17)10-15-14-9(21-10)5-3-6(12)7(13)4-8(5)16(18)19/h3-4H,2H2,1H3
InChIKeyOSDYEBSOPSBFKU-UHFFFAOYSA-N
XLogP2.10
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960745
1-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857756
2-(4,5-difluoro-2-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771632
ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619311
ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619275
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436
2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842474
3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136725
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 5-(2-methoxy-5-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619183

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate (CID 115960759) is ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1.
What is the InChIKey of ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is OSDYEBSOPSBFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O5/c1-2-20-11(17)10-15-14-9(21-10)5-3-6(12)7(13)4-8(5)16(18)19/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 299.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 115960759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).