1-piperidin-1-ylbut-3-en-2-one

C9H15NO — CID 70557992

IUPAC1-piperidin-1-ylbut-3-en-2-one
SMILESC=CC(=O)CN1CCCCC1
InChIInChI=1S/C9H15NO/c1-2-9(11)8-10-6-4-3-5-7-10/h2H,1,3-8H2
InChIKeyKNXJCUWZEUSMJS-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.23
Rot. Bonds3

About 1-piperidin-1-ylbut-3-en-2-one

1-piperidin-1-ylbut-3-en-2-one (PubChem CID 70557992) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-piperidin-1-ylbut-3-en-2-one.

Molecular Properties

Compound Name1-piperidin-1-ylbut-3-en-2-one
PubChem CID70557992
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-piperidin-1-ylbut-3-en-2-one
SMILESC=CC(=O)CN1CCCCC1
InChIInChI=1S/C9H15NO/c1-2-9(11)8-10-6-4-3-5-7-10/h2H,1,3-8H2
InChIKeyKNXJCUWZEUSMJS-UHFFFAOYSA-N
XLogP1.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ylbut-3-en-2-one?
The IUPAC name of 1-piperidin-1-ylbut-3-en-2-one (CID 70557992) is 1-piperidin-1-ylbut-3-en-2-one.
What is the SMILES notation for 1-piperidin-1-ylbut-3-en-2-one?
The canonical SMILES for 1-piperidin-1-ylbut-3-en-2-one is C=CC(=O)CN1CCCCC1.
What is the InChIKey of 1-piperidin-1-ylbut-3-en-2-one?
The InChIKey is KNXJCUWZEUSMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-2-9(11)8-10-6-4-3-5-7-10/h2H,1,3-8H2.
What are the key properties of 1-piperidin-1-ylbut-3-en-2-one?
1-piperidin-1-ylbut-3-en-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ylbut-3-en-2-one is sourced from PubChem (CID 70557992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).