1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C16H14BrN3O2 — CID 72708510

IUPAC1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)nc2)OC1c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O2/c1-10-3-4-13(9-18-10)15-19-20(11(2)21)16(22-15)12-5-7-14(17)8-6-12/h3-9,16H,1-2H3
InChIKeyLQFXEYVEMBNMEB-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.39
Rot. Bonds2

About 1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 72708510) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID72708510
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)nc2)OC1c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O2/c1-10-3-4-13(9-18-10)15-19-20(11(2)21)16(22-15)12-5-7-14(17)8-6-12/h3-9,16H,1-2H3
InChIKeyLQFXEYVEMBNMEB-UHFFFAOYSA-N
XLogP3.39
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 72708510) is 1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc(C)nc2)OC1c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is LQFXEYVEMBNMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-10-3-4-13(9-18-10)15-19-20(11(2)21)16(22-15)12-5-7-14(17)8-6-12/h3-9,16H,1-2H3.
What are the key properties of 1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 360.21 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 72708510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).