1-acetyl-3-bromopiperidin-4-one

C7H10BrNO2 — CID 14196972

IUPAC1-acetyl-3-bromopiperidin-4-one
SMILESCC(=O)N1CCC(=O)C(Br)C1
InChIInChI=1S/C7H10BrNO2/c1-5(10)9-3-2-7(11)6(8)4-9/h6H,2-4H2,1H3
InChIKeyVUSGNHLCUXKGDY-UHFFFAOYSA-N
MW220.07 g/mol
LogP0.57
Rot. Bonds

About 1-acetyl-3-bromopiperidin-4-one

1-acetyl-3-bromopiperidin-4-one (PubChem CID 14196972) has the molecular formula C7H10BrNO2 and a molecular weight of 220.07 g/mol. Its IUPAC name is 1-acetyl-3-bromopiperidin-4-one.

Molecular Properties

Compound Name1-acetyl-3-bromopiperidin-4-one
PubChem CID14196972
Molecular FormulaC7H10BrNO2
Molecular Weight220.07 g/mol
Exact Mass218.99
IUPAC Name1-acetyl-3-bromopiperidin-4-one
SMILESCC(=O)N1CCC(=O)C(Br)C1
InChIInChI=1S/C7H10BrNO2/c1-5(10)9-3-2-7(11)6(8)4-9/h6H,2-4H2,1H3
InChIKeyVUSGNHLCUXKGDY-UHFFFAOYSA-N
XLogP0.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 50.57
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 1-acetyl-3-bromopiperidin-4-one?
The IUPAC name of 1-acetyl-3-bromopiperidin-4-one (CID 14196972) is 1-acetyl-3-bromopiperidin-4-one.
What is the SMILES notation for 1-acetyl-3-bromopiperidin-4-one?
The canonical SMILES for 1-acetyl-3-bromopiperidin-4-one is CC(=O)N1CCC(=O)C(Br)C1.
What is the InChIKey of 1-acetyl-3-bromopiperidin-4-one?
The InChIKey is VUSGNHLCUXKGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO2/c1-5(10)9-3-2-7(11)6(8)4-9/h6H,2-4H2,1H3.
What are the key properties of 1-acetyl-3-bromopiperidin-4-one?
1-acetyl-3-bromopiperidin-4-one has a molecular weight of 220.07 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-bromopiperidin-4-one is sourced from PubChem (CID 14196972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).