2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole

C13H14BrNO — CID 101488479

IUPAC2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(/C=C/c2ccc(Br)cc2)=N1
InChIInChI=1S/C13H14BrNO/c1-13(2)9-16-12(15-13)8-5-10-3-6-11(14)7-4-10/h3-8H,9H2,1-2H3/b8-5+
InChIKeyBXGMVKYNKUPTBM-VMPITWQZSA-N
MW280.17 g/mol
LogP3.67
Rot. Bonds2

About 2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 101488479) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID101488479
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(/C=C/c2ccc(Br)cc2)=N1
InChIInChI=1S/C13H14BrNO/c1-13(2)9-16-12(15-13)8-5-10-3-6-11(14)7-4-10/h3-8H,9H2,1-2H3/b8-5+
InChIKeyBXGMVKYNKUPTBM-VMPITWQZSA-N
XLogP3.67
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Oxazole, 4,5-dihydro-4,4-dimethyl-2-(2-phenylethenyl)-
CID 6311587
2-(4-Bromophenyl)-4,4-dimethyl-4,5-dihydrooxazole
CID 403395
Oxazole, 4,5-dihydro-2-(2-(3-bromophenyl)ethenyl)-4,4-dimethyl-, hydrochloride, (E)-
CID 6447773
{(4S,5S)-2-[2-(4-Bromo-phenyl)-vinyl]-5-vinyl-4,5-dihydro-oxazol-4-yl}-methanol
CID 44394601
(1Z)-2-(4,4-dimethyl(1,3-oxazolin-2-yl))-1-(4-bromophenyl)vinylamine
CID 672209
4,4-Dimethyl-2-(2-phenylethenyl)-2-oxazoline
CID 121136
2-(4-bromo-2-fluorophenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 22044766
2-(4-bromophenyl)-4,4-dimethyl-5H-1,3-oxazole;hydrochloride
CID 24197369
2-[(E)-2-(3-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 6447774
4,4-dimethyl-2-[(Z)-2-phenylethenyl]-5H-1,3-oxazole
CID 13929842
2-(4-Bromo-2-iodophenyl)-4,4-dimethyl-4,5-dihydrooxazole
CID 125484151
2-[(4-bromophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 4145171

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 101488479) is 2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(/C=C/c2ccc(Br)cc2)=N1.
What is the InChIKey of 2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is BXGMVKYNKUPTBM-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-13(2)9-16-12(15-13)8-5-10-3-6-11(14)7-4-10/h3-8H,9H2,1-2H3/b8-5+.
What are the key properties of 2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 280.17 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-bromophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 101488479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).