4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione

C11H8BrFN2O3 — CID 66083562

IUPAC4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2cc(F)ccc2Br)CC(=O)N1
InChIInChI=1S/C11H8BrFN2O3/c12-8-2-1-6(13)3-7(8)11(18)15-4-9(16)14-10(17)5-15/h1-3H,4-5H2,(H,14,16,17)
InChIKeyNHAVNCKBOCMYEB-UHFFFAOYSA-N
MW315.10 g/mol
LogP0.69
Rot. Bonds1

About 4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione

4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione (PubChem CID 66083562) has the molecular formula C11H8BrFN2O3 and a molecular weight of 315.10 g/mol. Its IUPAC name is 4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione
PubChem CID66083562
Molecular FormulaC11H8BrFN2O3
Molecular Weight315.10 g/mol
Exact Mass313.97
IUPAC Name4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2cc(F)ccc2Br)CC(=O)N1
InChIInChI=1S/C11H8BrFN2O3/c12-8-2-1-6(13)3-7(8)11(18)15-4-9(16)14-10(17)5-15/h1-3H,4-5H2,(H,14,16,17)
InChIKeyNHAVNCKBOCMYEB-UHFFFAOYSA-N
XLogP0.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 50.69
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

(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
4-(2-bromo-5-fluorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 28822405
1-[4-(2-bromo-5-fluorobenzoyl)piperazin-1-yl]ethanone
CID 24692676
4-[5-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]piperazine-2,6-dione
CID 66063010
4-(4-chloro-2-fluorobenzoyl)piperazine-2,6-dione
CID 66084168
(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483550
(2-bromo-5-fluorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113252527
(2-bromo-5-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430553
(2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768347
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-bromo-5-fluorophenyl)methanone
CID 9225712
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione?
The IUPAC name of 4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione (CID 66083562) is 4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione?
The canonical SMILES for 4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione is O=C1CN(C(=O)c2cc(F)ccc2Br)CC(=O)N1.
What is the InChIKey of 4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione?
The InChIKey is NHAVNCKBOCMYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O3/c12-8-2-1-6(13)3-7(8)11(18)15-4-9(16)14-10(17)5-15/h1-3H,4-5H2,(H,14,16,17).
What are the key properties of 4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione?
4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione has a molecular weight of 315.10 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-fluorobenzoyl)piperazine-2,6-dione is sourced from PubChem (CID 66083562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).