3-bromo-1-phenylpiperidin-2-one

C11H12BrNO — CID 10753408

IUPAC3-bromo-1-phenylpiperidin-2-one
SMILESO=C1C(Br)CCCN1c1ccccc1
InChIInChI=1S/C11H12BrNO/c12-10-7-4-8-13(11(10)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKeyMFMWCNYXZVIHLW-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.58
Rot. Bonds1

About 3-bromo-1-phenylpiperidin-2-one

3-bromo-1-phenylpiperidin-2-one (PubChem CID 10753408) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-bromo-1-phenylpiperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-phenylpiperidin-2-one
PubChem CID10753408
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-bromo-1-phenylpiperidin-2-one
SMILESO=C1C(Br)CCCN1c1ccccc1
InChIInChI=1S/C11H12BrNO/c12-10-7-4-8-13(11(10)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKeyMFMWCNYXZVIHLW-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.58
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 3-bromo-1-phenylpiperidin-2-one?
The IUPAC name of 3-bromo-1-phenylpiperidin-2-one (CID 10753408) is 3-bromo-1-phenylpiperidin-2-one.
What is the SMILES notation for 3-bromo-1-phenylpiperidin-2-one?
The canonical SMILES for 3-bromo-1-phenylpiperidin-2-one is O=C1C(Br)CCCN1c1ccccc1.
What is the InChIKey of 3-bromo-1-phenylpiperidin-2-one?
The InChIKey is MFMWCNYXZVIHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c12-10-7-4-8-13(11(10)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2.
What are the key properties of 3-bromo-1-phenylpiperidin-2-one?
3-bromo-1-phenylpiperidin-2-one has a molecular weight of 254.13 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-phenylpiperidin-2-one is sourced from PubChem (CID 10753408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).