5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole

C16H10BrN3O2 — CID 53141001

IUPAC5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(-c3noc(-c4ccccc4Br)n3)ccc2o1
InChIInChI=1S/C16H10BrN3O2/c1-9-18-13-8-10(6-7-14(13)21-9)15-19-16(22-20-15)11-4-2-3-5-12(11)17/h2-8H,1H3
InChIKeyJOCCEPNIPOOGBQ-UHFFFAOYSA-N
MW356.18 g/mol
LogP4.62
Rot. Bonds2

About 5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole

5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole (PubChem CID 53141001) has the molecular formula C16H10BrN3O2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
PubChem CID53141001
Molecular FormulaC16H10BrN3O2
Molecular Weight356.18 g/mol
Exact Mass355.00
IUPAC Name5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(-c3noc(-c4ccccc4Br)n3)ccc2o1
InChIInChI=1S/C16H10BrN3O2/c1-9-18-13-8-10(6-7-14(13)21-9)15-19-16(22-20-15)11-4-2-3-5-12(11)17/h2-8H,1H3
InChIKeyJOCCEPNIPOOGBQ-UHFFFAOYSA-N
XLogP4.62
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
The IUPAC name of 5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole (CID 53141001) is 5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
The canonical SMILES for 5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole is Cc1nc2cc(-c3noc(-c4ccccc4Br)n3)ccc2o1.
What is the InChIKey of 5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
The InChIKey is JOCCEPNIPOOGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O2/c1-9-18-13-8-10(6-7-14(13)21-9)15-19-16(22-20-15)11-4-2-3-5-12(11)17/h2-8H,1H3.
What are the key properties of 5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole has a molecular weight of 356.18 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 53141001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).