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

C12H12BrNO3 — CID 165345349

IUPACmethyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C12H12BrNO3/c1-12(11(15)16-2)7-10(14-17-12)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3
InChIKeyFTDDISZBCZIEKU-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.51
Rot. Bonds2

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

methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 165345349) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID165345349
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Namemethyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C12H12BrNO3/c1-12(11(15)16-2)7-10(14-17-12)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3
InChIKeyFTDDISZBCZIEKU-UHFFFAOYSA-N
XLogP2.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 544674
methyl (5R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 10640392
methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 68699542
methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 122388954
(5S)-3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 93019883
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 42882800
3-(4-cyanophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 102725072
methyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362872
methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371696
(5R)-N,5-dimethyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051944
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 68864607
methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 122396309

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 165345349) is methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(C)CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is FTDDISZBCZIEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-12(11(15)16-2)7-10(14-17-12)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 298.14 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 165345349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).