3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid

C5H4BrNO3 — CID 82372804

IUPAC3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid
SMILESCc1c(Br)noc1C(=O)O
InChIInChI=1S/C5H4BrNO3/c1-2-3(5(8)9)10-7-4(2)6/h1H3,(H,8,9)
InChIKeyRKFAWHJJYHBCLY-UHFFFAOYSA-N
MW205.99 g/mol
LogP1.44
Rot. Bonds1

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

3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid (PubChem CID 82372804) has the molecular formula C5H4BrNO3 and a molecular weight of 205.99 g/mol. Its IUPAC name is 3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid
PubChem CID82372804
Molecular FormulaC5H4BrNO3
Molecular Weight205.99 g/mol
Exact Mass204.94
IUPAC Name3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid
SMILESCc1c(Br)noc1C(=O)O
InChIInChI=1S/C5H4BrNO3/c1-2-3(5(8)9)10-7-4(2)6/h1H3,(H,8,9)
InChIKeyRKFAWHJJYHBCLY-UHFFFAOYSA-N
XLogP1.44
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.99
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid (CID 82372804) is 3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid is Cc1c(Br)noc1C(=O)O.
What is the InChIKey of 3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid?
The InChIKey is RKFAWHJJYHBCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO3/c1-2-3(5(8)9)10-7-4(2)6/h1H3,(H,8,9).
What are the key properties of 3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid?
3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid has a molecular weight of 205.99 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 82372804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).