2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one

C9H14BrNO — CID 19611279

IUPAC2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESC=C(CBr)C(=O)N1CCCCC1
InChIInChI=1S/C9H14BrNO/c1-8(7-10)9(12)11-5-3-2-4-6-11/h1-7H2
InChIKeyNWULNYNZXVIENZ-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.95
Rot. Bonds2

About 2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one

2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 19611279) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is 2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one
PubChem CID19611279
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC Name2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one
SMILESC=C(CBr)C(=O)N1CCCCC1
InChIInChI=1S/C9H14BrNO/c1-8(7-10)9(12)11-5-3-2-4-6-11/h1-7H2
InChIKeyNWULNYNZXVIENZ-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of 2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one (CID 19611279) is 2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for 2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one is C=C(CBr)C(=O)N1CCCCC1.
What is the InChIKey of 2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is NWULNYNZXVIENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO/c1-8(7-10)9(12)11-5-3-2-4-6-11/h1-7H2.
What are the key properties of 2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one?
2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 232.12 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 19611279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).