3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione

C16H16BrNO3 — CID 155036665

IUPAC3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione
SMILESCC(=O)c1cc(Br)ccc1C/C=C/C1CCC(=O)NC1=O
InChIInChI=1S/C16H16BrNO3/c1-10(19)14-9-13(17)7-5-11(14)3-2-4-12-6-8-15(20)18-16(12)21/h2,4-5,7,9,12H,3,6,8H2,1H3,(H,18,20,21)/b4-2+
InChIKeyZKGNKHVZWNLQSJ-DUXPYHPUSA-N
MW350.21 g/mol
LogP2.80
Rot. Bonds4

About 3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione

3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione (PubChem CID 155036665) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione
PubChem CID155036665
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione
SMILESCC(=O)c1cc(Br)ccc1C/C=C/C1CCC(=O)NC1=O
InChIInChI=1S/C16H16BrNO3/c1-10(19)14-9-13(17)7-5-11(14)3-2-4-12-6-8-15(20)18-16(12)21/h2,4-5,7,9,12H,3,6,8H2,1H3,(H,18,20,21)/b4-2+
InChIKeyZKGNKHVZWNLQSJ-DUXPYHPUSA-N
XLogP2.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione?
The IUPAC name of 3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione (CID 155036665) is 3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione is CC(=O)c1cc(Br)ccc1C/C=C/C1CCC(=O)NC1=O.
What is the InChIKey of 3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione?
The InChIKey is ZKGNKHVZWNLQSJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10(19)14-9-13(17)7-5-11(14)3-2-4-12-6-8-15(20)18-16(12)21/h2,4-5,7,9,12H,3,6,8H2,1H3,(H,18,20,21)/b4-2+.
What are the key properties of 3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione?
3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione has a molecular weight of 350.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2-acetyl-4-bromophenyl)prop-1-enyl]piperidine-2,6-dione is sourced from PubChem (CID 155036665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).