3-bromo-1-morpholin-4-ylpropan-1-one

C7H12BrNO2 — CID 12829247

IUPAC3-bromo-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCBr)N1CCOCC1
InChIInChI=1S/C7H12BrNO2/c8-2-1-7(10)9-3-5-11-6-4-9/h1-6H2
InChIKeyRQAWLDHLXFJWDD-UHFFFAOYSA-N
MW222.08 g/mol
LogP0.63
Rot. Bonds2

About 3-bromo-1-morpholin-4-ylpropan-1-one

3-bromo-1-morpholin-4-ylpropan-1-one (PubChem CID 12829247) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 3-bromo-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-bromo-1-morpholin-4-ylpropan-1-one
PubChem CID12829247
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Name3-bromo-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCBr)N1CCOCC1
InChIInChI=1S/C7H12BrNO2/c8-2-1-7(10)9-3-5-11-6-4-9/h1-6H2
InChIKeyRQAWLDHLXFJWDD-UHFFFAOYSA-N
XLogP0.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 50.63
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-bromo-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-bromo-1-morpholin-4-ylpropan-1-one (CID 12829247) is 3-bromo-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-bromo-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-bromo-1-morpholin-4-ylpropan-1-one is O=C(CCBr)N1CCOCC1.
What is the InChIKey of 3-bromo-1-morpholin-4-ylpropan-1-one?
The InChIKey is RQAWLDHLXFJWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2/c8-2-1-7(10)9-3-5-11-6-4-9/h1-6H2.
What are the key properties of 3-bromo-1-morpholin-4-ylpropan-1-one?
3-bromo-1-morpholin-4-ylpropan-1-one has a molecular weight of 222.08 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 12829247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).