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

C12H10BrNO3 — CID 117476927

IUPAC3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(Br)c(C)c(-c2cc(C(=O)O)on2)c1
InChIInChI=1S/C12H10BrNO3/c1-6-3-8(7(2)9(13)4-6)10-5-11(12(15)16)17-14-10/h3-5H,1-2H3,(H,15,16)
InChIKeyGBLRHFNCPWLRKE-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.42
Rot. Bonds2

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

3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117476927) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117476927
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(Br)c(C)c(-c2cc(C(=O)O)on2)c1
InChIInChI=1S/C12H10BrNO3/c1-6-3-8(7(2)9(13)4-6)10-5-11(12(15)16)17-14-10/h3-5H,1-2H3,(H,15,16)
InChIKeyGBLRHFNCPWLRKE-UHFFFAOYSA-N
XLogP3.42
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromo-3-fluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117482846
3-(2-fluoro-3-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117345979
3-(3,5-difluoro-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349988
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966298
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611
3-(5-bromo-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931124
3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476922
3-(3-methyl-4-pyridinyl)-1,2-oxazole-5-carboxylic acid
CID 127020386
3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117476315
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117476927) is 3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid is Cc1cc(Br)c(C)c(-c2cc(C(=O)O)on2)c1.
What is the InChIKey of 3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is GBLRHFNCPWLRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-6-3-8(7(2)9(13)4-6)10-5-11(12(15)16)17-14-10/h3-5H,1-2H3,(H,15,16).
What are the key properties of 3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117476927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).