methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate

C11H8BrNO3 — CID 131453089

IUPACmethyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)noc1Br
InChIInChI=1S/C11H8BrNO3/c1-15-11(14)8-9(13-16-10(8)12)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyRMDSGXNIRLOSNZ-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.89
Rot. Bonds2

About methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate

methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 131453089) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID131453089
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Namemethyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)noc1Br
InChIInChI=1S/C11H8BrNO3/c1-15-11(14)8-9(13-16-10(8)12)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyRMDSGXNIRLOSNZ-UHFFFAOYSA-N
XLogP2.89
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate (CID 131453089) is methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ccccc2)noc1Br.
What is the InChIKey of methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is RMDSGXNIRLOSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-15-11(14)8-9(13-16-10(8)12)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate?
methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 282.09 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 131453089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).