3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde

C9H5BrN2O2 — CID 63773373

IUPAC3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2ccccc2Br)no1
InChIInChI=1S/C9H5BrN2O2/c10-7-4-2-1-3-6(7)9-11-8(5-13)14-12-9/h1-5H
InChIKeyOODBCYUUELJBEN-UHFFFAOYSA-N
MW253.06 g/mol
LogP2.31
Rot. Bonds2

About 3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde

3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 63773373) has the molecular formula C9H5BrN2O2 and a molecular weight of 253.06 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID63773373
Molecular FormulaC9H5BrN2O2
Molecular Weight253.06 g/mol
Exact Mass251.95
IUPAC Name3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2ccccc2Br)no1
InChIInChI=1S/C9H5BrN2O2/c10-7-4-2-1-3-6(7)9-11-8(5-13)14-12-9/h1-5H
InChIKeyOODBCYUUELJBEN-UHFFFAOYSA-N
XLogP2.31
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde (CID 63773373) is 3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde is O=Cc1nc(-c2ccccc2Br)no1.
What is the InChIKey of 3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is OODBCYUUELJBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2/c10-7-4-2-1-3-6(7)9-11-8(5-13)14-12-9/h1-5H.
What are the key properties of 3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde?
3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 253.06 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 63773373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).