3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole

C12H14BrNO — CID 164671063

IUPAC3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole
SMILESCC1ON=C(c2ccc(Br)cc2)C1(C)C
InChIInChI=1S/C12H14BrNO/c1-8-12(2,3)11(14-15-8)9-4-6-10(13)7-5-9/h4-8H,1-3H3
InChIKeyPEWUDRRPUAZKFQ-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.60
Rot. Bonds1

About 3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole

3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole (PubChem CID 164671063) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole
PubChem CID164671063
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole
SMILESCC1ON=C(c2ccc(Br)cc2)C1(C)C
InChIInChI=1S/C12H14BrNO/c1-8-12(2,3)11(14-15-8)9-4-6-10(13)7-5-9/h4-8H,1-3H3
InChIKeyPEWUDRRPUAZKFQ-UHFFFAOYSA-N
XLogP3.60
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(Bromomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12384704
3-(4-Bromophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole
CID 15121531
4,4,5-Trimethyl-3-phenyl-4,5-dihydroisoxazole
CID 68229902
3,5-Bis(4-bromophenyl)-4,5-dihydroisoxazole
CID 42962319
5-(4-Bromophenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 11358545
(E)-1-(4-bromophenyl)-N-methoxyethanimine
CID 52540036
3-(4-bromophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazole
CID 155413172
3-(4-Bromo-3-fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole
CID 174467415
5-(Bromomethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
CID 10539805
5-(4-Bromobutyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 13835441
5-(Bromomethyl)-3-(4-bromophenyl)-4,5-dihydroisoxazole
CID 102568571
5-t-Butyl-3-phenylisoxazoline
CID 129795964

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole?
The IUPAC name of 3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole (CID 164671063) is 3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole.
What is the SMILES notation for 3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole?
The canonical SMILES for 3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole is CC1ON=C(c2ccc(Br)cc2)C1(C)C.
What is the InChIKey of 3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole?
The InChIKey is PEWUDRRPUAZKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-8-12(2,3)11(14-15-8)9-4-6-10(13)7-5-9/h4-8H,1-3H3.
What are the key properties of 3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole?
3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole has a molecular weight of 268.15 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4,4,5-trimethyl-5H-1,2-oxazole is sourced from PubChem (CID 164671063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).