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

C12H13BrN2O2 — CID 62856196

IUPAC2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(OC)cc2)o1
InChIInChI=1S/C12H13BrN2O2/c1-3-10(13)12-15-14-11(17-12)8-4-6-9(16-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyFXHMIWMHMVQVRW-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.59
Rot. Bonds4

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

2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 62856196) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID62856196
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(OC)cc2)o1
InChIInChI=1S/C12H13BrN2O2/c1-3-10(13)12-15-14-11(17-12)8-4-6-9(16-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyFXHMIWMHMVQVRW-UHFFFAOYSA-N
XLogP3.59
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.59
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-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 62856513
2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 62856200
2-(1-bromopropyl)-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 62856201
2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole
CID 79215563
2-(1-bromopropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 62854380
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
2-(1-bromopropyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 62856199
2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
CID 135969132
2-(4-methoxyphenyl)-5-[1-(3-methylphenoxy)propyl]-1,3,4-oxadiazole
CID 20778406
(1S)-2-amino-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentan-1-ol
CID 70129441
2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole
CID 62919503

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 62856196) is 2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole is CCC(Br)c1nnc(-c2ccc(OC)cc2)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is FXHMIWMHMVQVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-10(13)12-15-14-11(17-12)8-4-6-9(16-2)7-5-8/h4-7,10H,3H2,1-2H3.
What are the key properties of 2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 297.15 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 62856196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).