3,4-dibromopiperidin-2-one

C5H7Br2NO — CID 67271185

IUPAC3,4-dibromopiperidin-2-one
SMILESO=C1NCCC(Br)C1Br
InChIInChI=1S/C5H7Br2NO/c6-3-1-2-8-5(9)4(3)7/h3-4H,1-2H2,(H,8,9)
InChIKeyLIBSPQHHUCDLJZ-UHFFFAOYSA-N
MW256.93 g/mol
LogP1.03
Rot. Bonds

About 3,4-dibromopiperidin-2-one

3,4-dibromopiperidin-2-one (PubChem CID 67271185) has the molecular formula C5H7Br2NO and a molecular weight of 256.93 g/mol. Its IUPAC name is 3,4-dibromopiperidin-2-one.

Molecular Properties

Compound Name3,4-dibromopiperidin-2-one
PubChem CID67271185
Molecular FormulaC5H7Br2NO
Molecular Weight256.93 g/mol
Exact Mass254.89
IUPAC Name3,4-dibromopiperidin-2-one
SMILESO=C1NCCC(Br)C1Br
InChIInChI=1S/C5H7Br2NO/c6-3-1-2-8-5(9)4(3)7/h3-4H,1-2H2,(H,8,9)
InChIKeyLIBSPQHHUCDLJZ-UHFFFAOYSA-N
XLogP1.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.93
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxypyrrolidin-2-one
CID 641547
3-aminopyrrolidin-2-one
CID 158709416
(2-oxopyrrolidin-3-yl)azanium
CID 21337749
3-sulfanylpyrrolidin-2-one
CID 19797264
3-bromo-azacycloundecan-2-one
CID 119089730
3,4-diiodopiperidin-2-one
CID 67270364
3-cyclopentyloxypyrrolidin-2-one
CID 164903698
(3S)-3-(cyclopropylmethyl)pyrrolidin-2-one
CID 129360656
(3R)-3-ethynylpyrrolidin-2-one
CID 150282029
3-tert-butylpyrrolidin-2-one
CID 23448210
3-cyclobutylpyrrolidin-2-one
CID 105428038
(3R)-2-oxopyrrolidine-3-carboxylic acid
CID 92974819

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromopiperidin-2-one?
The IUPAC name of 3,4-dibromopiperidin-2-one (CID 67271185) is 3,4-dibromopiperidin-2-one.
What is the SMILES notation for 3,4-dibromopiperidin-2-one?
The canonical SMILES for 3,4-dibromopiperidin-2-one is O=C1NCCC(Br)C1Br.
What is the InChIKey of 3,4-dibromopiperidin-2-one?
The InChIKey is LIBSPQHHUCDLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Br2NO/c6-3-1-2-8-5(9)4(3)7/h3-4H,1-2H2,(H,8,9).
What are the key properties of 3,4-dibromopiperidin-2-one?
3,4-dibromopiperidin-2-one has a molecular weight of 256.93 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromopiperidin-2-one is sourced from PubChem (CID 67271185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).