3-(bromoamino)oxolan-2-one

C4H6BrNO2 — CID 59414203

IUPAC3-(bromoamino)oxolan-2-one
SMILESO=C1OCCC1NBr
InChIInChI=1S/C4H6BrNO2/c5-6-3-1-2-8-4(3)7/h3,6H,1-2H2
InChIKeyKMOLBYMEVXZVPD-UHFFFAOYSA-N
MW180.00 g/mol
LogP0.20
Rot. Bonds1

About 3-(bromoamino)oxolan-2-one

3-(bromoamino)oxolan-2-one (PubChem CID 59414203) has the molecular formula C4H6BrNO2 and a molecular weight of 180.00 g/mol. Its IUPAC name is 3-(bromoamino)oxolan-2-one.

Molecular Properties

Compound Name3-(bromoamino)oxolan-2-one
PubChem CID59414203
Molecular FormulaC4H6BrNO2
Molecular Weight180.00 g/mol
Exact Mass178.96
IUPAC Name3-(bromoamino)oxolan-2-one
SMILESO=C1OCCC1NBr
InChIInChI=1S/C4H6BrNO2/c5-6-3-1-2-8-4(3)7/h3,6H,1-2H2
InChIKeyKMOLBYMEVXZVPD-UHFFFAOYSA-N
XLogP0.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.00
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromoamino)oxolan-2-one?
The IUPAC name of 3-(bromoamino)oxolan-2-one (CID 59414203) is 3-(bromoamino)oxolan-2-one.
What is the SMILES notation for 3-(bromoamino)oxolan-2-one?
The canonical SMILES for 3-(bromoamino)oxolan-2-one is O=C1OCCC1NBr.
What is the InChIKey of 3-(bromoamino)oxolan-2-one?
The InChIKey is KMOLBYMEVXZVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrNO2/c5-6-3-1-2-8-4(3)7/h3,6H,1-2H2.
What are the key properties of 3-(bromoamino)oxolan-2-one?
3-(bromoamino)oxolan-2-one has a molecular weight of 180.00 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromoamino)oxolan-2-one is sourced from PubChem (CID 59414203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).