4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid

C6H6BrNO3 — CID 166604179

IUPAC4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
SMILESCc1onc(C(=O)O)c1CBr
InChIInChI=1S/C6H6BrNO3/c1-3-4(2-7)5(6(9)10)8-11-3/h2H2,1H3,(H,9,10)
InChIKeyOJDBUEGCFAAUJU-UHFFFAOYSA-N
MW220.02 g/mol
LogP1.58
Rot. Bonds2

About 4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid

4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid (PubChem CID 166604179) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is 4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
PubChem CID166604179
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Name4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
SMILESCc1onc(C(=O)O)c1CBr
InChIInChI=1S/C6H6BrNO3/c1-3-4(2-7)5(6(9)10)8-11-3/h2H2,1H3,(H,9,10)
InChIKeyOJDBUEGCFAAUJU-UHFFFAOYSA-N
XLogP1.58
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-1,2-oxazole-3-carboxylic acid
CID 7018552
4-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 71651898
5-methyl-4-nitroso-1,2-oxazole-3-carboxylic acid
CID 174891313
4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 71651871
4-(hydrazinecarbonyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 66545777
4,5-diethyl-1,2-oxazole-3-carboxylic acid
CID 105434054
5-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 51673725
4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 19623167
4-(bromomethyl)-5-methyl-3-phenyl-1,2-oxazole
CID 2776147
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 19623168
4-cyclopentyl-5-methyl-1,2-oxazole-3-carboxylic acid
CID 83637343
methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 50896490

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid (CID 166604179) is 4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid is Cc1onc(C(=O)O)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid?
The InChIKey is OJDBUEGCFAAUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c1-3-4(2-7)5(6(9)10)8-11-3/h2H2,1H3,(H,9,10).
What are the key properties of 4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid?
4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 220.02 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 166604179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).