4-bromo-3-propanoyl-1,3-oxazolidin-2-one

C6H8BrNO3 — CID 91603968

IUPAC4-bromo-3-propanoyl-1,3-oxazolidin-2-one
SMILESCCC(=O)N1C(=O)OCC1Br
InChIInChI=1S/C6H8BrNO3/c1-2-5(9)8-4(7)3-11-6(8)10/h4H,2-3H2,1H3
InChIKeyNNPCVKGOYFHTDD-UHFFFAOYSA-N
MW222.04 g/mol
LogP1.10
Rot. Bonds1

About 4-bromo-3-propanoyl-1,3-oxazolidin-2-one

4-bromo-3-propanoyl-1,3-oxazolidin-2-one (PubChem CID 91603968) has the molecular formula C6H8BrNO3 and a molecular weight of 222.04 g/mol. Its IUPAC name is 4-bromo-3-propanoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-bromo-3-propanoyl-1,3-oxazolidin-2-one
PubChem CID91603968
Molecular FormulaC6H8BrNO3
Molecular Weight222.04 g/mol
Exact Mass220.97
IUPAC Name4-bromo-3-propanoyl-1,3-oxazolidin-2-one
SMILESCCC(=O)N1C(=O)OCC1Br
InChIInChI=1S/C6H8BrNO3/c1-2-5(9)8-4(7)3-11-6(8)10/h4H,2-3H2,1H3
InChIKeyNNPCVKGOYFHTDD-UHFFFAOYSA-N
XLogP1.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-propanoyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-bromo-3-propanoyl-1,3-oxazolidin-2-one (CID 91603968) is 4-bromo-3-propanoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-bromo-3-propanoyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-bromo-3-propanoyl-1,3-oxazolidin-2-one is CCC(=O)N1C(=O)OCC1Br.
What is the InChIKey of 4-bromo-3-propanoyl-1,3-oxazolidin-2-one?
The InChIKey is NNPCVKGOYFHTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrNO3/c1-2-5(9)8-4(7)3-11-6(8)10/h4H,2-3H2,1H3.
What are the key properties of 4-bromo-3-propanoyl-1,3-oxazolidin-2-one?
4-bromo-3-propanoyl-1,3-oxazolidin-2-one has a molecular weight of 222.04 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-propanoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 91603968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).