2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole

C13H8BrIN2O3 — CID 38878592

IUPAC2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(COc3ccccc3I)o2)o1
InChIInChI=1S/C13H8BrIN2O3/c14-11-6-5-10(19-11)13-17-16-12(20-13)7-18-9-4-2-1-3-8(9)15/h1-6H,7H2
InChIKeyLRBRMTFJSOZWMA-UHFFFAOYSA-N
MW447.03 g/mol
LogP4.28
Rot. Bonds4

About 2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole

2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 38878592) has the molecular formula C13H8BrIN2O3 and a molecular weight of 447.03 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole
PubChem CID38878592
Molecular FormulaC13H8BrIN2O3
Molecular Weight447.03 g/mol
Exact Mass445.88
IUPAC Name2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole
SMILESBrc1ccc(-c2nnc(COc3ccccc3I)o2)o1
InChIInChI=1S/C13H8BrIN2O3/c14-11-6-5-10(19-11)13-17-16-12(20-13)7-18-9-4-2-1-3-8(9)15/h1-6H,7H2
InChIKeyLRBRMTFJSOZWMA-UHFFFAOYSA-N
XLogP4.28
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.03
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromofuran-2-yl)-5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazole
CID 26218065
4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline
CID 61026556
2-[(2-iodophenoxy)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 38879265
methyl 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 112788001
methyl 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 16545573
ethyl 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 112787993
2-(5-bromofuran-2-yl)-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 29324730
3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-cyclopropylbenzamide
CID 112844134
N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide
CID 43013401
7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one
CID 29357253
1,2-bis[(2-iodophenoxy)methyl]benzene
CID 154951075
N-[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide
CID 43972703

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole (CID 38878592) is 2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole is Brc1ccc(-c2nnc(COc3ccccc3I)o2)o1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is LRBRMTFJSOZWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrIN2O3/c14-11-6-5-10(19-11)13-17-16-12(20-13)7-18-9-4-2-1-3-8(9)15/h1-6H,7H2.
What are the key properties of 2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole?
2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 447.03 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 38878592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).