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

C5H4BrNO3 — CID 13371020

IUPAC5-(bromomethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CBr)on1
InChIInChI=1S/C5H4BrNO3/c6-2-3-1-4(5(8)9)7-10-3/h1H,2H2,(H,8,9)
InChIKeyNLVFKSGKVJTKSU-UHFFFAOYSA-N
MW205.99 g/mol
LogP1.27
Rot. Bonds2

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

5-(bromomethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 13371020) has the molecular formula C5H4BrNO3 and a molecular weight of 205.99 g/mol. Its IUPAC name is 5-(bromomethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID13371020
Molecular FormulaC5H4BrNO3
Molecular Weight205.99 g/mol
Exact Mass204.94
IUPAC Name5-(bromomethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CBr)on1
InChIInChI=1S/C5H4BrNO3/c6-2-3-1-4(5(8)9)7-10-3/h1H,2H2,(H,8,9)
InChIKeyNLVFKSGKVJTKSU-UHFFFAOYSA-N
XLogP1.27
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.99
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(bromomethyl)-1,2-oxazole-3-carboxylic acid (CID 13371020) is 5-(bromomethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(bromomethyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CBr)on1.
What is the InChIKey of 5-(bromomethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is NLVFKSGKVJTKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO3/c6-2-3-1-4(5(8)9)7-10-3/h1H,2H2,(H,8,9).
What are the key properties of 5-(bromomethyl)-1,2-oxazole-3-carboxylic acid?
5-(bromomethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 205.99 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 13371020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).