2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C14H11Br2N3O2 — CID 171342093

IUPAC2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3cc(Br)c(Br)n3C)o2)cc1
InChIInChI=1S/C14H11Br2N3O2/c1-19-11(7-10(15)12(19)16)14-18-17-13(21-14)8-3-5-9(20-2)6-4-8/h3-7H,1-2H3
InChIKeyCYABPEOZCYBCPZ-UHFFFAOYSA-N
MW413.07 g/mol
LogP4.28
Rot. Bonds3

About 2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 171342093) has the molecular formula C14H11Br2N3O2 and a molecular weight of 413.07 g/mol. Its IUPAC name is 2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID171342093
Molecular FormulaC14H11Br2N3O2
Molecular Weight413.07 g/mol
Exact Mass410.92
IUPAC Name2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3cc(Br)c(Br)n3C)o2)cc1
InChIInChI=1S/C14H11Br2N3O2/c1-19-11(7-10(15)12(19)16)14-18-17-13(21-14)8-3-5-9(20-2)6-4-8/h3-7H,1-2H3
InChIKeyCYABPEOZCYBCPZ-UHFFFAOYSA-N
XLogP4.28
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.07
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 171342093) is 2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(-c3cc(Br)c(Br)n3C)o2)cc1.
What is the InChIKey of 2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is CYABPEOZCYBCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2N3O2/c1-19-11(7-10(15)12(19)16)14-18-17-13(21-14)8-3-5-9(20-2)6-4-8/h3-7H,1-2H3.
What are the key properties of 2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 413.07 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromo-1-methylpyrrol-2-yl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 171342093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).