4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione

C13H12BrClN2O3 — CID 107988303

IUPAC4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H12BrClN2O3/c1-2-10-12(19)16-11(18)6-17(10)13(20)8-4-3-7(15)5-9(8)14/h3-5,10H,2,6H2,1H3,(H,16,18,19)
InChIKeyYTSPXVRSLBAGFM-UHFFFAOYSA-N
MW359.61 g/mol
LogP1.98
Rot. Bonds2

About 4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione

4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione (PubChem CID 107988303) has the molecular formula C13H12BrClN2O3 and a molecular weight of 359.61 g/mol. Its IUPAC name is 4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione
PubChem CID107988303
Molecular FormulaC13H12BrClN2O3
Molecular Weight359.61 g/mol
Exact Mass357.97
IUPAC Name4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H12BrClN2O3/c1-2-10-12(19)16-11(18)6-17(10)13(20)8-4-3-7(15)5-9(8)14/h3-5,10H,2,6H2,1H3,(H,16,18,19)
InChIKeyYTSPXVRSLBAGFM-UHFFFAOYSA-N
XLogP1.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 51.98
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-(2,4-dimethylbenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069864
4-(3,5-dichloro-2-iodobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66067941
4-(2,3-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069479
4-(2,6-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069654
4-(4,5-dibromothiophene-2-carbonyl)-3-ethylpiperazine-2,6-dione
CID 66068729
4-chloro-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 114845051
4-(2,6-dichloropyridine-4-carbonyl)-3-ethylpiperazine-2,6-dione
CID 66068737
3-ethyl-4-(5-fluoro-2-methylbenzoyl)piperazine-2,6-dione
CID 66068909
4-(4-amino-3,5-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 82813907
4-(4-aminopyridine-3-carbonyl)-3-ethylpiperazine-2,6-dione
CID 81245317
4-(3-amino-4-fluorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66067509
4-(2,4-dibromobenzoyl)-3-ethylpiperazin-2-one
CID 103882803

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione (CID 107988303) is 4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is YTSPXVRSLBAGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O3/c1-2-10-12(19)16-11(18)6-17(10)13(20)8-4-3-7(15)5-9(8)14/h3-5,10H,2,6H2,1H3,(H,16,18,19).
What are the key properties of 4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione?
4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 359.61 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chlorobenzoyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 107988303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).