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

C12H10BrNO3 — CID 56604575

IUPACmethyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(C)noc1-c1ccc(Br)cc1
InChIInChI=1S/C12H10BrNO3/c1-7-10(12(15)16-2)11(17-14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyYVWJQDKQALEQHO-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.20
Rot. Bonds2

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

methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 56604575) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID56604575
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Namemethyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(C)noc1-c1ccc(Br)cc1
InChIInChI=1S/C12H10BrNO3/c1-7-10(12(15)16-2)11(17-14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyYVWJQDKQALEQHO-UHFFFAOYSA-N
XLogP3.20
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate (CID 56604575) is methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate is COC(=O)c1c(C)noc1-c1ccc(Br)cc1.
What is the InChIKey of methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is YVWJQDKQALEQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-7-10(12(15)16-2)11(17-14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3.
What are the key properties of methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 56604575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).