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

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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).