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

C12H10BrNO4 — CID 117496616

IUPAC5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOCc1ccc(Br)cc1-c1cc(C(=O)O)no1
InChIInChI=1S/C12H10BrNO4/c1-17-6-7-2-3-8(13)4-9(7)11-5-10(12(15)16)14-18-11/h2-5H,6H2,1H3,(H,15,16)
InChIKeyYJFWKEUHQPDRSV-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.95
Rot. Bonds4

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

5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117496616) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117496616
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOCc1ccc(Br)cc1-c1cc(C(=O)O)no1
InChIInChI=1S/C12H10BrNO4/c1-17-6-7-2-3-8(13)4-9(7)11-5-10(12(15)16)14-18-11/h2-5H,6H2,1H3,(H,15,16)
InChIKeyYJFWKEUHQPDRSV-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-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid
CID 117443796
5-[2-bromo-6-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117496614
5-[3-hydroxy-4-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117375249
5-(5-bromo-2-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117487455
5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136928752
5-[2-fluoro-6-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117451194
5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117496634
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid
CID 117470340
5-[2-fluoro-4-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117451195
5-(2-amino-5-bromo-3-pyridinyl)-1,2-oxazole-3-carboxylic acid
CID 118470114
5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136998223

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117496616) is 5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid is COCc1ccc(Br)cc1-c1cc(C(=O)O)no1.
What is the InChIKey of 5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is YJFWKEUHQPDRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-17-6-7-2-3-8(13)4-9(7)11-5-10(12(15)16)14-18-11/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[5-bromo-2-(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-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117496616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).