(3-bromo-1,2-oxazol-5-yl)methyl benzoate

C11H8BrNO3 — CID 52951006

IUPAC(3-bromo-1,2-oxazol-5-yl)methyl benzoate
SMILESO=C(OCc1cc(Br)no1)c1ccccc1
InChIInChI=1S/C11H8BrNO3/c12-10-6-9(16-13-10)7-15-11(14)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyVEOWFAIULPPVSO-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.79
Rot. Bonds3

About (3-bromo-1,2-oxazol-5-yl)methyl benzoate

(3-bromo-1,2-oxazol-5-yl)methyl benzoate (PubChem CID 52951006) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is (3-bromo-1,2-oxazol-5-yl)methyl benzoate.

Molecular Properties

Compound Name(3-bromo-1,2-oxazol-5-yl)methyl benzoate
PubChem CID52951006
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Name(3-bromo-1,2-oxazol-5-yl)methyl benzoate
SMILESO=C(OCc1cc(Br)no1)c1ccccc1
InChIInChI=1S/C11H8BrNO3/c12-10-6-9(16-13-10)7-15-11(14)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyVEOWFAIULPPVSO-UHFFFAOYSA-N
XLogP2.79
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(phenylmethoxymethyl)-1,2-oxazole
CID 102492503
(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
benzyl benzoate
CID 2345
[3,5-bis(bromomethyl)phenyl]methyl benzoate
CID 102160107
[6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate
CID 176655522
(3-phenyl-1,2-oxazol-5-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 55476044
(3-phenyl-1,2-oxazol-5-yl)methyl cyclopenta-1,3-diene-1-carboxylate
CID 130348153
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(3-phenyl-1,2-oxazol-5-yl)methyl 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 37142164
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 4-(2-cyclopentylethynyl)benzoate
CID 166024578
benzyl 4-bromobenzoate
CID 603177

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,2-oxazol-5-yl)methyl benzoate?
The IUPAC name of (3-bromo-1,2-oxazol-5-yl)methyl benzoate (CID 52951006) is (3-bromo-1,2-oxazol-5-yl)methyl benzoate.
What is the SMILES notation for (3-bromo-1,2-oxazol-5-yl)methyl benzoate?
The canonical SMILES for (3-bromo-1,2-oxazol-5-yl)methyl benzoate is O=C(OCc1cc(Br)no1)c1ccccc1.
What is the InChIKey of (3-bromo-1,2-oxazol-5-yl)methyl benzoate?
The InChIKey is VEOWFAIULPPVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c12-10-6-9(16-13-10)7-15-11(14)8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of (3-bromo-1,2-oxazol-5-yl)methyl benzoate?
(3-bromo-1,2-oxazol-5-yl)methyl benzoate has a molecular weight of 282.09 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1,2-oxazol-5-yl)methyl benzoate is sourced from PubChem (CID 52951006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).