3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole

C12H12Br2N2O — CID 107915033

IUPAC3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C12H12Br2N2O/c1-3-9(13)12-15-11(16-17-12)8-5-4-7(2)6-10(8)14/h4-6,9H,3H2,1-2H3
InChIKeyIQJJNMDDPLTEKL-UHFFFAOYSA-N
MW360.05 g/mol
LogP4.65
Rot. Bonds3

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

3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole (PubChem CID 107915033) has the molecular formula C12H12Br2N2O and a molecular weight of 360.05 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole
PubChem CID107915033
Molecular FormulaC12H12Br2N2O
Molecular Weight360.05 g/mol
Exact Mass357.93
IUPAC Name3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C12H12Br2N2O/c1-3-9(13)12-15-11(16-17-12)8-5-4-7(2)6-10(8)14/h4-6,9H,3H2,1-2H3
InChIKeyIQJJNMDDPLTEKL-UHFFFAOYSA-N
XLogP4.65
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.05
LogP ≤ 54.65
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

3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107915811
(1S)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107915239
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104881068
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 114015423
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine
CID 107915847
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015498
(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107915063
5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818575
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 114015506
3-(2-bromo-4-methylphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 107915493
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915735
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107915734

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole (CID 107915033) is 3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole is CCC(Br)c1nc(-c2ccc(C)cc2Br)no1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole?
The InChIKey is IQJJNMDDPLTEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2O/c1-3-9(13)12-15-11(16-17-12)8-5-4-7(2)6-10(8)14/h4-6,9H,3H2,1-2H3.
What are the key properties of 3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole?
3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole has a molecular weight of 360.05 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107915033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).