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

C11H8FN3O5 — CID 115960745

IUPACethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2cc(F)cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H8FN3O5/c1-2-19-11(16)10-14-13-9(20-10)6-3-7(12)5-8(4-6)15(17)18/h3-5H,2H2,1H3
InChIKeyNXAXYVXHHCERJQ-UHFFFAOYSA-N
MW281.20 g/mol
LogP1.96
Rot. Bonds4

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

ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 115960745) has the molecular formula C11H8FN3O5 and a molecular weight of 281.20 g/mol. Its IUPAC name is ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID115960745
Molecular FormulaC11H8FN3O5
Molecular Weight281.20 g/mol
Exact Mass281.04
IUPAC Nameethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2cc(F)cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H8FN3O5/c1-2-19-11(16)10-14-13-9(20-10)6-3-7(12)5-8(4-6)15(17)18/h3-5H,2H2,1H3
InChIKeyNXAXYVXHHCERJQ-UHFFFAOYSA-N
XLogP1.96
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 51.96
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-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960759
butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 2739028
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 70211595
ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685410
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
ethyl 5-(4-bromo-2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619311
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436
ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619275
ethyl 5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 177312454
ethyl 5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole-2-carboxylate
CID 136924736

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate (CID 115960745) is ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2cc(F)cc([N+](=O)[O-])c2)o1.
What is the InChIKey of ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is NXAXYVXHHCERJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O5/c1-2-19-11(16)10-14-13-9(20-10)6-3-7(12)5-8(4-6)15(17)18/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 281.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 115960745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).