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

C13H15BrN2O — CID 62856515

IUPAC2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(C)c(C)c2)o1
InChIInChI=1S/C13H15BrN2O/c1-4-11(14)13-16-15-12(17-13)10-6-5-8(2)9(3)7-10/h5-7,11H,4H2,1-3H3
InChIKeyHTLAANNFUFGEPE-UHFFFAOYSA-N
MW295.18 g/mol
LogP4.20
Rot. Bonds3

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

2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (PubChem CID 62856515) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
PubChem CID62856515
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(C)c(C)c2)o1
InChIInChI=1S/C13H15BrN2O/c1-4-11(14)13-16-15-12(17-13)10-6-5-8(2)9(3)7-10/h5-7,11H,4H2,1-3H3
InChIKeyHTLAANNFUFGEPE-UHFFFAOYSA-N
XLogP4.20
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 54.20
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

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
1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62857467
2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 62856200
2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 86314511
2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 62856196
2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55124583
2-(1-bromopropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 62854380
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole
CID 62919503
2-(3,4-dimethylphenyl)-5-methyl-1,3,4-oxadiazole
CID 53017476
2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
CID 135969132

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (CID 62856515) is 2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is CCC(Br)c1nnc(-c2ccc(C)c(C)c2)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The InChIKey is HTLAANNFUFGEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-4-11(14)13-16-15-12(17-13)10-6-5-8(2)9(3)7-10/h5-7,11H,4H2,1-3H3.
What are the key properties of 2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole has a molecular weight of 295.18 g/mol, XLogP of 4.20, 3 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)-1,3,4-oxadiazole is sourced from PubChem (CID 62856515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).