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

C14H17BrN2O2 — CID 62919503

IUPAC2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole
SMILESCCCOc1cccc(-c2nnc(C(Br)CC)o2)c1
InChIInChI=1S/C14H17BrN2O2/c1-3-8-18-11-7-5-6-10(9-11)13-16-17-14(19-13)12(15)4-2/h5-7,9,12H,3-4,8H2,1-2H3
InChIKeyQBYGLRGGUZXTOD-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.37
Rot. Bonds6

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

2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole (PubChem CID 62919503) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole
PubChem CID62919503
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole
SMILESCCCOc1cccc(-c2nnc(C(Br)CC)o2)c1
InChIInChI=1S/C14H17BrN2O2/c1-3-8-18-11-7-5-6-10(9-11)13-16-17-14(19-13)12(15)4-2/h5-7,9,12H,3-4,8H2,1-2H3
InChIKeyQBYGLRGGUZXTOD-UHFFFAOYSA-N
XLogP4.37
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromopropyl)-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 62856201
N-[[5-(3-propoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62919697
2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 62856515
methyl 5-(3-propoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112618867
2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 62856196
5-(3-butoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 91675556
3-bromo-5-(3-propoxyphenyl)-1,2,4-oxadiazole
CID 112571624
2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole
CID 79215563
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62858269
2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 62856200
2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
CID 135969132
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole (CID 62919503) is 2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole is CCCOc1cccc(-c2nnc(C(Br)CC)o2)c1.
What is the InChIKey of 2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is QBYGLRGGUZXTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-3-8-18-11-7-5-6-10(9-11)13-16-17-14(19-13)12(15)4-2/h5-7,9,12H,3-4,8H2,1-2H3.
What are the key properties of 2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 325.21 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 62919503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).