2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole

C12H9Br3N2O — CID 54289722

IUPAC2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole
SMILESCc1ccc(C=Cc2nnc(C(Br)(Br)Br)o2)cc1
InChIInChI=1S/C12H9Br3N2O/c1-8-2-4-9(5-3-8)6-7-10-16-17-11(18-10)12(13,14)15/h2-7H,1H3
InChIKeyRWQIMMCSWVNHGP-UHFFFAOYSA-N
MW436.93 g/mol
LogP4.84
Rot. Bonds2

About 2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole

2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole (PubChem CID 54289722) has the molecular formula C12H9Br3N2O and a molecular weight of 436.93 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole
PubChem CID54289722
Molecular FormulaC12H9Br3N2O
Molecular Weight436.93 g/mol
Exact Mass433.83
IUPAC Name2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole
SMILESCc1ccc(C=Cc2nnc(C(Br)(Br)Br)o2)cc1
InChIInChI=1S/C12H9Br3N2O/c1-8-2-4-9(5-3-8)6-7-10-16-17-11(18-10)12(13,14)15/h2-7H,1H3
InChIKeyRWQIMMCSWVNHGP-UHFFFAOYSA-N
XLogP4.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 54.84
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-[(Z)-2-[4-[(Z)-2-phenylethenyl]phenyl]ethenyl]-5-(trichloromethyl)-1,3,4-oxadiazole
CID 154525170
2-(4-methylphenyl)-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 3170416
2-(2-phenylethenyl)-5-(trichloromethyl)-1,3,4-oxadiazole
CID 54121484
2-[(E)-2-(4-methylphenyl)ethenyl]-5-piperazin-1-yl-1,3,4-oxadiazole
CID 28808900
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
2-[2-(4-methylphenyl)ethenyl]-1,3-oxazole
CID 141047162
5-methyl-2-[(E)-2-[4-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 14876248
2-(4-tert-butylphenyl)-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 74660783
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(trichloromethyl)-1,3,4-oxadiazole;2-[2-(1-benzofuran-2-yl)ethenyl]-5-(trichloromethyl)-1,3,4-oxadiazole;2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-[2-(4-chlorophenyl)ethenyl]-5-(trichloromethyl)-1,3,4-oxadiazole;2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-[2-(4-methoxyphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole;bis(2-[2-(4-methylphenyl)ethenyl]-5-(trichloromethyl)-1,3,4-oxadiazole);2-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-5-(trichloromethyl)-1,3,4-oxadiazole;2-[4-(2-phenylethenyl)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole;2,4,6-tris(trichloromethyl)-1,3,5-triazine
CID 159956043
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole (CID 54289722) is 2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole is Cc1ccc(C=Cc2nnc(C(Br)(Br)Br)o2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole?
The InChIKey is RWQIMMCSWVNHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br3N2O/c1-8-2-4-9(5-3-8)6-7-10-16-17-11(18-10)12(13,14)15/h2-7H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole?
2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole has a molecular weight of 436.93 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethenyl]-5-(tribromomethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 54289722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).