2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole

C10H9BrN2O — CID 89104418

IUPAC2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole
SMILESBrCc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C10H9BrN2O/c11-7-10-13-12-9(14-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeySKKXTVGRUFZGLW-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.56
Rot. Bonds3

About 2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole

2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole (PubChem CID 89104418) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole
PubChem CID89104418
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole
SMILESBrCc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C10H9BrN2O/c11-7-10-13-12-9(14-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeySKKXTVGRUFZGLW-UHFFFAOYSA-N
XLogP2.56
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5-propyl-1,3,4-oxadiazole
CID 14949002
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline
CID 110653370
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 55039594
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-2-fluoroaniline
CID 110653357
2-benzyl-5-ethylsulfonyl-1,3,4-oxadiazole
CID 121219782
2-benzyl-5-pyridin-2-yl-1,3,4-oxadiazole
CID 156786960
4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 95909479
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]pentan-1-amine
CID 110653325
ethyl 2-(5-benzyl-1,3,4-oxadiazol-2-yl)acetate
CID 164897034
2-benzyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 110653301
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-2,4,6-trimethylaniline
CID 110653353
2-benzyl-5-thiophen-3-yl-1,3,4-oxadiazole
CID 29132376

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole (CID 89104418) is 2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole is BrCc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole?
The InChIKey is SKKXTVGRUFZGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c11-7-10-13-12-9(14-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole?
2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole has a molecular weight of 253.10 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 89104418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).