3-bromooxan-4-one

C5H7BrO2 — CID 22224541

IUPAC3-bromooxan-4-one
SMILESO=C1CCOCC1Br
InChIInChI=1S/C5H7BrO2/c6-4-3-8-2-1-5(4)7/h4H,1-3H2
InChIKeyZGULSQDBOSMIBZ-UHFFFAOYSA-N
MW179.01 g/mol
LogP0.74
Rot. Bonds

About 3-bromooxan-4-one

3-bromooxan-4-one (PubChem CID 22224541) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 3-bromooxan-4-one.

Molecular Properties

Compound Name3-bromooxan-4-one
PubChem CID22224541
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name3-bromooxan-4-one
SMILESO=C1CCOCC1Br
InChIInChI=1S/C5H7BrO2/c6-4-3-8-2-1-5(4)7/h4H,1-3H2
InChIKeyZGULSQDBOSMIBZ-UHFFFAOYSA-N
XLogP0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromooxan-4-one?
The IUPAC name of 3-bromooxan-4-one (CID 22224541) is 3-bromooxan-4-one.
What is the SMILES notation for 3-bromooxan-4-one?
The canonical SMILES for 3-bromooxan-4-one is O=C1CCOCC1Br.
What is the InChIKey of 3-bromooxan-4-one?
The InChIKey is ZGULSQDBOSMIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c6-4-3-8-2-1-5(4)7/h4H,1-3H2.
What are the key properties of 3-bromooxan-4-one?
3-bromooxan-4-one has a molecular weight of 179.01 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromooxan-4-one is sourced from PubChem (CID 22224541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).