5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid

C11H8BrNO4 — CID 117217446

IUPAC5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1COc1cccc(Br)c1
InChIInChI=1S/C11H8BrNO4/c12-7-2-1-3-8(4-7)16-6-10-9(11(14)15)5-13-17-10/h1-5H,6H2,(H,14,15)
InChIKeyYBNPNYWEEIELFN-UHFFFAOYSA-N
MW298.09 g/mol
LogP2.71
Rot. Bonds4

About 5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid

5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 117217446) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
PubChem CID117217446
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1COc1cccc(Br)c1
InChIInChI=1S/C11H8BrNO4/c12-7-2-1-3-8(4-7)16-6-10-9(11(14)15)5-13-17-10/h1-5H,6H2,(H,14,15)
InChIKeyYBNPNYWEEIELFN-UHFFFAOYSA-N
XLogP2.71
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 112753406
4-[(3-bromophenoxy)methyl]-1,2-oxazole-5-carboxylic acid
CID 117216265
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498
5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629524
2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
CID 67878013
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
5-[(3-bromophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63576178
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
5-[(3-hydroxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 117216896
5-[(3-bromophenoxy)methyl]-1,2-oxazol-3-amine
CID 117216893
4-[(3-bromophenyl)methoxy]-2-fluorobenzoic acid
CID 113437320
5-(phenoxymethyl)-1,2-oxazol-4-amine
CID 117217421

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid (CID 117217446) is 5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1cnoc1COc1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is YBNPNYWEEIELFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c12-7-2-1-3-8(4-7)16-6-10-9(11(14)15)5-13-17-10/h1-5H,6H2,(H,14,15).
What are the key properties of 5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid?
5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 298.09 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 117217446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).