2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one

C7H11Br2NO — CID 23250131

IUPAC2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(C(Br)CBr)N1CCCC1
InChIInChI=1S/C7H11Br2NO/c8-5-6(9)7(11)10-3-1-2-4-10/h6H,1-5H2
InChIKeyBIPCIJGZKTVSEP-UHFFFAOYSA-N
MW284.98 g/mol
LogP1.77
Rot. Bonds2

About 2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one

2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 23250131) has the molecular formula C7H11Br2NO and a molecular weight of 284.98 g/mol. Its IUPAC name is 2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one
PubChem CID23250131
Molecular FormulaC7H11Br2NO
Molecular Weight284.98 g/mol
Exact Mass282.92
IUPAC Name2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(C(Br)CBr)N1CCCC1
InChIInChI=1S/C7H11Br2NO/c8-5-6(9)7(11)10-3-1-2-4-10/h6H,1-5H2
InChIKeyBIPCIJGZKTVSEP-UHFFFAOYSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.98
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one (CID 23250131) is 2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one is O=C(C(Br)CBr)N1CCCC1.
What is the InChIKey of 2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BIPCIJGZKTVSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br2NO/c8-5-6(9)7(11)10-3-1-2-4-10/h6H,1-5H2.
What are the key properties of 2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one?
2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 284.98 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 23250131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).