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

C12H12BrClN2O — CID 106860714

IUPAC2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(C)cc2Cl)o1
InChIInChI=1S/C12H12BrClN2O/c1-3-9(13)12-16-15-11(17-12)8-5-4-7(2)6-10(8)14/h4-6,9H,3H2,1-2H3
InChIKeyJHKHCGAAHRVUSN-UHFFFAOYSA-N
MW315.60 g/mol
LogP4.54
Rot. Bonds3

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

2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 106860714) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole
PubChem CID106860714
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(C)cc2Cl)o1
InChIInChI=1S/C12H12BrClN2O/c1-3-9(13)12-16-15-11(17-12)8-5-4-7(2)6-10(8)14/h4-6,9H,3H2,1-2H3
InChIKeyJHKHCGAAHRVUSN-UHFFFAOYSA-N
XLogP4.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 54.54
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-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole
CID 62856351
2,5-bis(2-chloro-4-methylphenyl)-1,3,4-oxadiazole
CID 59937379
1-[5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 106863647
2-(4-bromo-2-fluorophenyl)-5-(1-bromopropyl)-1,3,4-oxadiazole
CID 55124393
2-(1-bromopropyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazole
CID 104669994
2-(1-bromopropyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 62856513
1-[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 55124542
2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 62856515
3-[5-(1-bromopropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
CID 82829775
1-[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62858787
2-(1-bromopropyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 62856199
2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
CID 62856536

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole (CID 106860714) is 2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole is CCC(Br)c1nnc(-c2ccc(C)cc2Cl)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is JHKHCGAAHRVUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-3-9(13)12-16-15-11(17-12)8-5-4-7(2)6-10(8)14/h4-6,9H,3H2,1-2H3.
What are the key properties of 2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 315.60 g/mol, XLogP of 4.54, 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-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 106860714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).