4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione

C14H15BrN2O3 — CID 66074023

IUPAC4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCc1c(Br)cccc1C(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C14H15BrN2O3/c1-8-9(5-4-6-10(8)15)12(19)17-7-11(18)16-13(20)14(17,2)3/h4-6H,7H2,1-3H3,(H,16,18,20)
InChIKeySFLSWHRLDHEDDB-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.63
Rot. Bonds1

About 4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione

4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66074023) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID66074023
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCc1c(Br)cccc1C(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C14H15BrN2O3/c1-8-9(5-4-6-10(8)15)12(19)17-7-11(18)16-13(20)14(17,2)3/h4-6H,7H2,1-3H3,(H,16,18,20)
InChIKeySFLSWHRLDHEDDB-UHFFFAOYSA-N
XLogP1.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 115930586
4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66069985
4-(3-bromo-4-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 81472188
4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66075932
4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074554
4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074207
4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075364
3,3-dimethyl-4-(5-methylpyridine-3-carbonyl)piperazine-2,6-dione
CID 66074798
4-(5-chlorofuran-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074370
4-(3-aminopyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 105070550
3,3-dimethyl-4-(5-methylpyrazine-2-carbonyl)piperazine-2,6-dione
CID 66073832
4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66075177

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione (CID 66074023) is 4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione is Cc1c(Br)cccc1C(=O)N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is SFLSWHRLDHEDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-8-9(5-4-6-10(8)15)12(19)17-7-11(18)16-13(20)14(17,2)3/h4-6H,7H2,1-3H3,(H,16,18,20).
What are the key properties of 4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione?
4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 339.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66074023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).