3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid

C12H10BrNO4 — CID 117496611

IUPAC3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)on2)ccc(C)c1Br
InChIInChI=1S/C12H10BrNO4/c1-6-3-4-7(11(17-2)10(6)13)8-5-9(12(15)16)18-14-8/h3-5H,1-2H3,(H,15,16)
InChIKeyVMQFTGZHXVZWNL-UHFFFAOYSA-N
MW312.12 g/mol
LogP3.12
Rot. Bonds3

About 3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid

3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117496611) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117496611
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)on2)ccc(C)c1Br
InChIInChI=1S/C12H10BrNO4/c1-6-3-4-7(11(17-2)10(6)13)8-5-9(12(15)16)18-14-8/h3-5H,1-2H3,(H,15,16)
InChIKeyVMQFTGZHXVZWNL-UHFFFAOYSA-N
XLogP3.12
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxy-4-methyl-2-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117440065
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117401317
3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117495825
3-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004771
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 115112612
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452106
3-(3-hydroxy-4-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375231
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-(5-ethyl-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117333924
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117496611) is 3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid is COc1c(-c2cc(C(=O)O)on2)ccc(C)c1Br.
What is the InChIKey of 3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is VMQFTGZHXVZWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-6-3-4-7(11(17-2)10(6)13)8-5-9(12(15)16)18-14-8/h3-5H,1-2H3,(H,15,16).
What are the key properties of 3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117496611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).