5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid

C12H10BrNO4 — CID 117496614

IUPAC5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOCc1cccc(Br)c1-c1cc(C(=O)O)no1
InChIInChI=1S/C12H10BrNO4/c1-17-6-7-3-2-4-8(13)11(7)10-5-9(12(15)16)14-18-10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyQGGYJEJXPLCAJN-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.95
Rot. Bonds4

About 5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117496614) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117496614
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOCc1cccc(Br)c1-c1cc(C(=O)O)no1
InChIInChI=1S/C12H10BrNO4/c1-17-6-7-3-2-4-8(13)11(7)10-5-9(12(15)16)14-18-10/h2-5H,6H2,1H3,(H,15,16)
InChIKeyQGGYJEJXPLCAJN-UHFFFAOYSA-N
XLogP2.95
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117337528
5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117496616
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid
CID 117470340
5-[2-fluoro-6-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117451194
5-[3-hydroxy-4-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117375249
5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid
CID 117443796
5-(2-ethoxy-6-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117411996
5-[2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-3-amine
CID 117340239
5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136928752
5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117443882
1-[2-bromo-6-(methoxymethyl)phenyl]ethanone
CID 117358994
5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 115111205

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117496614) is 5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid is COCc1cccc(Br)c1-c1cc(C(=O)O)no1.
What is the InChIKey of 5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is QGGYJEJXPLCAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-17-6-7-3-2-4-8(13)11(7)10-5-9(12(15)16)14-18-10/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117496614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).