(E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one

C15H18BrNO — CID 2291097

IUPAC(E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)N1CCCCC1
InChIInChI=1S/C15H18BrNO/c1-12(17-9-3-2-4-10-17)11-15(18)13-5-7-14(16)8-6-13/h5-8,11H,2-4,9-10H2,1H3/b12-11+
InChIKeyJJCHNJLXFSRZOD-VAWYXSNFSA-N
MW308.22 g/mol
LogP4.02
Rot. Bonds3

About (E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one

(E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one (PubChem CID 2291097) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one
PubChem CID2291097
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name(E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)N1CCCCC1
InChIInChI=1S/C15H18BrNO/c1-12(17-9-3-2-4-10-17)11-15(18)13-5-7-14(16)8-6-13/h5-8,11H,2-4,9-10H2,1H3/b12-11+
InChIKeyJJCHNJLXFSRZOD-VAWYXSNFSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 54.02
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 (E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one (CID 2291097) is (E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one is C/C(=C\C(=O)c1ccc(Br)cc1)N1CCCCC1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one?
The InChIKey is JJCHNJLXFSRZOD-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-12(17-9-3-2-4-10-17)11-15(18)13-5-7-14(16)8-6-13/h5-8,11H,2-4,9-10H2,1H3/b12-11+.
What are the key properties of (E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one?
(E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one has a molecular weight of 308.22 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 2291097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).