3-bromo-1-piperidin-1-ylprop-2-yn-1-one

C8H10BrNO — CID 19434627

IUPAC3-bromo-1-piperidin-1-ylprop-2-yn-1-one
SMILESO=C(C#CBr)N1CCCCC1
InChIInChI=1S/C8H10BrNO/c9-5-4-8(11)10-6-2-1-3-7-10/h1-3,6-7H2
InChIKeyKMQGUNQRSVETED-UHFFFAOYSA-N
MW216.08 g/mol
LogP1.35
Rot. Bonds

About 3-bromo-1-piperidin-1-ylprop-2-yn-1-one

3-bromo-1-piperidin-1-ylprop-2-yn-1-one (PubChem CID 19434627) has the molecular formula C8H10BrNO and a molecular weight of 216.08 g/mol. Its IUPAC name is 3-bromo-1-piperidin-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name3-bromo-1-piperidin-1-ylprop-2-yn-1-one
PubChem CID19434627
Molecular FormulaC8H10BrNO
Molecular Weight216.08 g/mol
Exact Mass214.99
IUPAC Name3-bromo-1-piperidin-1-ylprop-2-yn-1-one
SMILESO=C(C#CBr)N1CCCCC1
InChIInChI=1S/C8H10BrNO/c9-5-4-8(11)10-6-2-1-3-7-10/h1-3,6-7H2
InChIKeyKMQGUNQRSVETED-UHFFFAOYSA-N
XLogP1.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-piperidin-1-ylprop-2-yn-1-one?
The IUPAC name of 3-bromo-1-piperidin-1-ylprop-2-yn-1-one (CID 19434627) is 3-bromo-1-piperidin-1-ylprop-2-yn-1-one.
What is the SMILES notation for 3-bromo-1-piperidin-1-ylprop-2-yn-1-one?
The canonical SMILES for 3-bromo-1-piperidin-1-ylprop-2-yn-1-one is O=C(C#CBr)N1CCCCC1.
What is the InChIKey of 3-bromo-1-piperidin-1-ylprop-2-yn-1-one?
The InChIKey is KMQGUNQRSVETED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO/c9-5-4-8(11)10-6-2-1-3-7-10/h1-3,6-7H2.
What are the key properties of 3-bromo-1-piperidin-1-ylprop-2-yn-1-one?
3-bromo-1-piperidin-1-ylprop-2-yn-1-one has a molecular weight of 216.08 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-piperidin-1-ylprop-2-yn-1-one is sourced from PubChem (CID 19434627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).