1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione

C16H18BrNO3 — CID 79497216

IUPAC1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione
SMILESCC1CC(=O)N(CCCC(=O)c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C16H18BrNO3/c1-11-9-15(20)18(16(21)10-11)8-2-3-14(19)12-4-6-13(17)7-5-12/h4-7,11H,2-3,8-10H2,1H3
InChIKeyOUXMLJJYDTXIAO-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.20
Rot. Bonds5

About 1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione

1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione (PubChem CID 79497216) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione
PubChem CID79497216
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione
SMILESCC1CC(=O)N(CCCC(=O)c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C16H18BrNO3/c1-11-9-15(20)18(16(21)10-11)8-2-3-14(19)12-4-6-13(17)7-5-12/h4-7,11H,2-3,8-10H2,1H3
InChIKeyOUXMLJJYDTXIAO-UHFFFAOYSA-N
XLogP3.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione?
The IUPAC name of 1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione (CID 79497216) is 1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione.
What is the SMILES notation for 1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione?
The canonical SMILES for 1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione is CC1CC(=O)N(CCCC(=O)c2ccc(Br)cc2)C(=O)C1.
What is the InChIKey of 1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione?
The InChIKey is OUXMLJJYDTXIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-11-9-15(20)18(16(21)10-11)8-2-3-14(19)12-4-6-13(17)7-5-12/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione?
1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione has a molecular weight of 352.23 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione is sourced from PubChem (CID 79497216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).