3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid

C11H8BrNO3 — CID 117452915

IUPAC3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)O)on2)c1Br
InChIInChI=1S/C11H8BrNO3/c1-6-3-2-4-7(10(6)12)8-5-9(11(14)15)16-13-8/h2-5H,1H3,(H,14,15)
InChIKeyZZRDFFAWYWOMFA-UHFFFAOYSA-N
MW282.09 g/mol
LogP3.11
Rot. Bonds2

About 3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid

3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117452915) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is 3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117452915
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Name3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)O)on2)c1Br
InChIInChI=1S/C11H8BrNO3/c1-6-3-2-4-7(10(6)12)8-5-9(11(14)15)16-13-8/h2-5H,1H3,(H,14,15)
InChIKeyZZRDFFAWYWOMFA-UHFFFAOYSA-N
XLogP3.11
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 107983761
3-(2-bromo-3-fluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117482846
3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117361903
3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476927
3-(3-methyl-4-pyridinyl)-1,2-oxazole-5-carboxylic acid
CID 127020386
3-(5-ethyl-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117333924
3-(5-bromo-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931124
3-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117391975
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 137017039
3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476922

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117452915) is 3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid is Cc1cccc(-c2cc(C(=O)O)on2)c1Br.
What is the InChIKey of 3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is ZZRDFFAWYWOMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-6-3-2-4-7(10(6)12)8-5-9(11(14)15)16-13-8/h2-5H,1H3,(H,14,15).
What are the key properties of 3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 282.09 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117452915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).