3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid

C7H8BrNO3 — CID 83911865

IUPAC3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
SMILESCC(C)c1onc(Br)c1C(=O)O
InChIInChI=1S/C7H8BrNO3/c1-3(2)5-4(7(10)11)6(8)9-12-5/h3H,1-2H3,(H,10,11)
InChIKeyNEWJXHNVPYNOGQ-UHFFFAOYSA-N
MW234.05 g/mol
LogP2.26
Rot. Bonds2

About 3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid

3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid (PubChem CID 83911865) has the molecular formula C7H8BrNO3 and a molecular weight of 234.05 g/mol. Its IUPAC name is 3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
PubChem CID83911865
Molecular FormulaC7H8BrNO3
Molecular Weight234.05 g/mol
Exact Mass232.97
IUPAC Name3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
SMILESCC(C)c1onc(Br)c1C(=O)O
InChIInChI=1S/C7H8BrNO3/c1-3(2)5-4(7(10)11)6(8)9-12-5/h3H,1-2H3,(H,10,11)
InChIKeyNEWJXHNVPYNOGQ-UHFFFAOYSA-N
XLogP2.26
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid (CID 83911865) is 3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid is CC(C)c1onc(Br)c1C(=O)O.
What is the InChIKey of 3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid?
The InChIKey is NEWJXHNVPYNOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3/c1-3(2)5-4(7(10)11)6(8)9-12-5/h3H,1-2H3,(H,10,11).
What are the key properties of 3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid?
3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid has a molecular weight of 234.05 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-propan-2-yl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 83911865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).