2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole

C15H19BrN2O — CID 62856200

IUPAC2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C15H19BrN2O/c1-5-12(16)14-18-17-13(19-14)10-6-8-11(9-7-10)15(2,3)4/h6-9,12H,5H2,1-4H3
InChIKeyNJQNVGJNJXDXRU-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.88
Rot. Bonds3

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

2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (PubChem CID 62856200) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
PubChem CID62856200
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C15H19BrN2O/c1-5-12(16)14-18-17-13(19-14)10-6-8-11(9-7-10)15(2,3)4/h6-9,12H,5H2,1-4H3
InChIKeyNJQNVGJNJXDXRU-UHFFFAOYSA-N
XLogP4.88
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.88
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-(1-bromopropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 62854380
2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole
CID 79215563
2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 62856196
2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 62856515
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163927
2-(1-bromopropyl)-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 62856201
2-(1-bromopropyl)-5-tert-butyl-1,3,4-oxadiazole
CID 62856380
2-[4-(4-butan-2-ylphenyl)phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole;methane
CID 157226539
2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
CID 135969132
4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-N,N-bis[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]aniline
CID 102504984
2-(4-bromophenyl)-5-pentan-3-yl-1,3,4-oxadiazole
CID 71062822

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole (CID 62856200) is 2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is CCC(Br)c1nnc(-c2ccc(C(C)(C)C)cc2)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
The InChIKey is NJQNVGJNJXDXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-5-12(16)14-18-17-13(19-14)10-6-8-11(9-7-10)15(2,3)4/h6-9,12H,5H2,1-4H3.
What are the key properties of 2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole has a molecular weight of 323.23 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 62856200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).