2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole

C14H17BrN2O — CID 55124583

IUPAC2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(Cc2ccc(C)c(C)c2)o1
InChIInChI=1S/C14H17BrN2O/c1-4-12(15)14-17-16-13(18-14)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3
InChIKeyYJQDGTCVAFENCH-UHFFFAOYSA-N
MW309.21 g/mol
LogP4.12
Rot. Bonds4

About 2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole

2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 55124583) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
PubChem CID55124583
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(Cc2ccc(C)c(C)c2)o1
InChIInChI=1S/C14H17BrN2O/c1-4-12(15)14-17-16-13(18-14)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3
InChIKeyYJQDGTCVAFENCH-UHFFFAOYSA-N
XLogP4.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole (CID 55124583) is 2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole is CCC(Br)c1nnc(Cc2ccc(C)c(C)c2)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is YJQDGTCVAFENCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-4-12(15)14-17-16-13(18-14)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3.
What are the key properties of 2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 309.21 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55124583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).