2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole

C13H15BrN2O — CID 86073522

IUPAC2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(CCCBr)o2)c1
InChIInChI=1S/C13H15BrN2O/c1-9-6-10(2)8-11(7-9)13-16-15-12(17-13)4-3-5-14/h6-8H,3-5H2,1-2H3
InChIKeyFHWHCKNLZQWLDP-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.68
Rot. Bonds4

About 2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole

2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole (PubChem CID 86073522) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
PubChem CID86073522
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(CCCBr)o2)c1
InChIInChI=1S/C13H15BrN2O/c1-9-6-10(2)8-11(7-9)13-16-15-12(17-13)4-3-5-14/h6-8H,3-5H2,1-2H3
InChIKeyFHWHCKNLZQWLDP-UHFFFAOYSA-N
XLogP3.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.68
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

4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929386
2-(4-methylphenyl)-5-nonyl-1,3,4-oxadiazole
CID 102384865
[5-(3-methyl-5-phosphanylphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 143470907
2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 43513385
2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole
CID 86073528
2-(3-chloropropyl)-5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazole
CID 106752784
3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 113396982
3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62070769
2-(3-chloropropyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 43513417
4-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114822229
2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole
CID 63209997
5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
CID 43513406

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole (CID 86073522) is 2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole is Cc1cc(C)cc(-c2nnc(CCCBr)o2)c1.
What is the InChIKey of 2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
The InChIKey is FHWHCKNLZQWLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9-6-10(2)8-11(7-9)13-16-15-12(17-13)4-3-5-14/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole?
2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole has a molecular weight of 295.18 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 86073522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).