3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione

C13H12BrNO3 — CID 19898216

IUPAC3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione
SMILESCc1ccc(C(=O)C2C(=O)CCNC2=O)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-7-2-3-8(6-9(7)14)12(17)11-10(16)4-5-15-13(11)18/h2-3,6,11H,4-5H2,1H3,(H,15,18)
InChIKeyUUPGWGOKJGNFFC-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.65
Rot. Bonds2

About 3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione

3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione (PubChem CID 19898216) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione.

Molecular Properties

Compound Name3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione
PubChem CID19898216
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione
SMILESCc1ccc(C(=O)C2C(=O)CCNC2=O)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-7-2-3-8(6-9(7)14)12(17)11-10(16)4-5-15-13(11)18/h2-3,6,11H,4-5H2,1H3,(H,15,18)
InChIKeyUUPGWGOKJGNFFC-UHFFFAOYSA-N
XLogP1.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione?
The IUPAC name of 3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione (CID 19898216) is 3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione.
What is the SMILES notation for 3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione?
The canonical SMILES for 3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione is Cc1ccc(C(=O)C2C(=O)CCNC2=O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione?
The InChIKey is UUPGWGOKJGNFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-7-2-3-8(6-9(7)14)12(17)11-10(16)4-5-15-13(11)18/h2-3,6,11H,4-5H2,1H3,(H,15,18).
What are the key properties of 3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione?
3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione has a molecular weight of 310.15 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylbenzoyl)piperidine-2,4-dione is sourced from PubChem (CID 19898216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).