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

C13H15BrN2O3 — CID 62856513

IUPAC2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(OC)cc2OC)o1
InChIInChI=1S/C13H15BrN2O3/c1-4-10(14)13-16-15-12(19-13)9-6-5-8(17-2)7-11(9)18-3/h5-7,10H,4H2,1-3H3
InChIKeyIKMBWWIWZPWRFA-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.60
Rot. Bonds5

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

2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 62856513) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID62856513
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(OC)cc2OC)o1
InChIInChI=1S/C13H15BrN2O3/c1-4-10(14)13-16-15-12(19-13)9-6-5-8(17-2)7-11(9)18-3/h5-7,10H,4H2,1-3H3
InChIKeyIKMBWWIWZPWRFA-UHFFFAOYSA-N
XLogP3.60
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromopropyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 62856199
2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 62856196
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785
2-(4-bromo-2-fluorophenyl)-5-(1-bromopropyl)-1,3,4-oxadiazole
CID 55124393
2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole
CID 106860714
2-(1-bromopropyl)-5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole
CID 62856351
N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137383
2-(1-bromopropyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole
CID 104669994
2-(4-bromo-2-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 115368709
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7534211
N-benzyl-1-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671395
N-[(2S)-butan-2-yl]-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661344

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole (CID 62856513) is 2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole is CCC(Br)c1nnc(-c2ccc(OC)cc2OC)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is IKMBWWIWZPWRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-4-10(14)13-16-15-12(19-13)9-6-5-8(17-2)7-11(9)18-3/h5-7,10H,4H2,1-3H3.
What are the key properties of 2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 327.18 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 62856513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).