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

C14H9BrN4O2 — CID 106524282

IUPAC3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(-c3ccccc3Br)no2)c1C#N
InChIInChI=1S/C14H9BrN4O2/c1-8-10(7-16)12(18-20-8)6-13-17-14(19-21-13)9-4-2-3-5-11(9)15/h2-5H,6H2,1H3
InChIKeyBBEZZBWXUGCFKE-UHFFFAOYSA-N
MW345.16 g/mol
LogP3.26
Rot. Bonds3

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

3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile (PubChem CID 106524282) has the molecular formula C14H9BrN4O2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
PubChem CID106524282
Molecular FormulaC14H9BrN4O2
Molecular Weight345.16 g/mol
Exact Mass343.99
IUPAC Name3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(-c3ccccc3Br)no2)c1C#N
InChIInChI=1S/C14H9BrN4O2/c1-8-10(7-16)12(18-20-8)6-13-17-14(19-21-13)9-4-2-3-5-11(9)15/h2-5H,6H2,1H3
InChIKeyBBEZZBWXUGCFKE-UHFFFAOYSA-N
XLogP3.26
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile (CID 106524282) is 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile is Cc1onc(Cc2nc(-c3ccccc3Br)no2)c1C#N.
What is the InChIKey of 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The InChIKey is BBEZZBWXUGCFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O2/c1-8-10(7-16)12(18-20-8)6-13-17-14(19-21-13)9-4-2-3-5-11(9)15/h2-5H,6H2,1H3.
What are the key properties of 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile has a molecular weight of 345.16 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 106524282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).