[4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate

C13H7BrN2O4 — CID 18077233

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate
SMILESO=C(Oc1ccc(-c2nnco2)cc1)c1ccc(Br)o1
InChIInChI=1S/C13H7BrN2O4/c14-11-6-5-10(20-11)13(17)19-9-3-1-8(2-4-9)12-16-15-7-18-12/h1-7H
InChIKeyHWOKSFIAQZBOJL-UHFFFAOYSA-N
MW335.11 g/mol
LogP3.31
Rot. Bonds3

About [4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate

[4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate (PubChem CID 18077233) has the molecular formula C13H7BrN2O4 and a molecular weight of 335.11 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate
PubChem CID18077233
Molecular FormulaC13H7BrN2O4
Molecular Weight335.11 g/mol
Exact Mass333.96
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate
SMILESO=C(Oc1ccc(-c2nnco2)cc1)c1ccc(Br)o1
InChIInChI=1S/C13H7BrN2O4/c14-11-6-5-10(20-11)13(17)19-9-3-1-8(2-4-9)12-16-15-7-18-12/h1-7H
InChIKeyHWOKSFIAQZBOJL-UHFFFAOYSA-N
XLogP3.31
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.11
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 5-bromofuran-2-carboxylate
CID 878839
[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-phenylprop-2-enoate
CID 7925435
[4-(1,3,4-oxadiazol-2-yl)phenyl] N,N-diphenylcarbamate
CID 1178331
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(3,4-dichlorophenyl)acetate
CID 2547632
[4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate
CID 39489515
2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 7556131
[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl] 5-bromofuran-2-carboxylate
CID 6531291
[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate
CID 16551650
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(2-chlorophenoxy)acetate
CID 8874039
1-(3-bromophenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 8569592
(2R)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 7908205
4-(1,3,4-oxadiazol-2-yl)benzamide
CID 43236825

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate (CID 18077233) is [4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate is O=C(Oc1ccc(-c2nnco2)cc1)c1ccc(Br)o1.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate?
The InChIKey is HWOKSFIAQZBOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O4/c14-11-6-5-10(20-11)13(17)19-9-3-1-8(2-4-9)12-16-15-7-18-12/h1-7H.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate has a molecular weight of 335.11 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 18077233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).