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

C7H8BrNO3 — CID 90326182

IUPAC5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CCCBr)on1
InChIInChI=1S/C7H8BrNO3/c8-3-1-2-5-4-6(7(10)11)9-12-5/h4H,1-3H2,(H,10,11)
InChIKeyYBIKDROGQAETEE-UHFFFAOYSA-N
MW234.05 g/mol
LogP1.70
Rot. Bonds4

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

5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 90326182) has the molecular formula C7H8BrNO3 and a molecular weight of 234.05 g/mol. Its IUPAC name is 5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid
PubChem CID90326182
Molecular FormulaC7H8BrNO3
Molecular Weight234.05 g/mol
Exact Mass232.97
IUPAC Name5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CCCBr)on1
InChIInChI=1S/C7H8BrNO3/c8-3-1-2-5-4-6(7(10)11)9-12-5/h4H,1-3H2,(H,10,11)
InChIKeyYBIKDROGQAETEE-UHFFFAOYSA-N
XLogP1.70
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 51.70
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-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid (CID 90326182) is 5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CCCBr)on1.
What is the InChIKey of 5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is YBIKDROGQAETEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3/c8-3-1-2-5-4-6(7(10)11)9-12-5/h4H,1-3H2,(H,10,11).
What are the key properties of 5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid?
5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 234.05 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 90326182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).