4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde

C16H11BrN2O3 — CID 2468131

IUPAC4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C16H11BrN2O3/c17-14-4-2-1-3-13(14)16-19-18-15(22-16)10-21-12-7-5-11(9-20)6-8-12/h1-9H,10H2
InChIKeySMDGFXRPVVEBQD-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.89
Rot. Bonds5

About 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde

4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde (PubChem CID 2468131) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde
PubChem CID2468131
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C16H11BrN2O3/c17-14-4-2-1-3-13(14)16-19-18-15(22-16)10-21-12-7-5-11(9-20)6-8-12/h1-9H,10H2
InChIKeySMDGFXRPVVEBQD-UHFFFAOYSA-N
XLogP3.89
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde?
The IUPAC name of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde (CID 2468131) is 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde is O=Cc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1.
What is the InChIKey of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde?
The InChIKey is SMDGFXRPVVEBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c17-14-4-2-1-3-13(14)16-19-18-15(22-16)10-21-12-7-5-11(9-20)6-8-12/h1-9H,10H2.
What are the key properties of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde?
4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde has a molecular weight of 359.18 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzaldehyde is sourced from PubChem (CID 2468131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).