3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol

C12H14BrNO3 — CID 90287744

IUPAC3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol
SMILESCOc1ccc(C2=NOC(C)(C)C2O)cc1Br
InChIInChI=1S/C12H14BrNO3/c1-12(2)11(15)10(14-17-12)7-4-5-9(16-3)8(13)6-7/h4-6,11,15H,1-3H3
InChIKeyNJBSWEBSPXNIEU-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.33
Rot. Bonds2

About 3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol

3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol (PubChem CID 90287744) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol
PubChem CID90287744
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol
SMILESCOc1ccc(C2=NOC(C)(C)C2O)cc1Br
InChIInChI=1S/C12H14BrNO3/c1-12(2)11(15)10(14-17-12)7-4-5-9(16-3)8(13)6-7/h4-6,11,15H,1-3H3
InChIKeyNJBSWEBSPXNIEU-UHFFFAOYSA-N
XLogP2.33
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol (CID 90287744) is 3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol is COc1ccc(C2=NOC(C)(C)C2O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol?
The InChIKey is NJBSWEBSPXNIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-12(2)11(15)10(14-17-12)7-4-5-9(16-3)8(13)6-7/h4-6,11,15H,1-3H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol?
3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol has a molecular weight of 300.15 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-4H-1,2-oxazol-4-ol is sourced from PubChem (CID 90287744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).