1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione

C14H16BrClN2O2 — CID 64963427

IUPAC1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2ccc(Br)cc2Cl)C1=O
InChIInChI=1S/C14H16BrClN2O2/c1-3-8(2)13-14(20)18(7-12(19)17-13)11-5-4-9(15)6-10(11)16/h4-6,8,13H,3,7H2,1-2H3,(H,17,19)
InChIKeyNUGVOKVQIACNTR-UHFFFAOYSA-N
MW359.65 g/mol
LogP2.98
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione

1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione (PubChem CID 64963427) has the molecular formula C14H16BrClN2O2 and a molecular weight of 359.65 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione
PubChem CID64963427
Molecular FormulaC14H16BrClN2O2
Molecular Weight359.65 g/mol
Exact Mass358.01
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2ccc(Br)cc2Cl)C1=O
InChIInChI=1S/C14H16BrClN2O2/c1-3-8(2)13-14(20)18(7-12(19)17-13)11-5-4-9(15)6-10(11)16/h4-6,8,13H,3,7H2,1-2H3,(H,17,19)
InChIKeyNUGVOKVQIACNTR-UHFFFAOYSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione
CID 64962602
3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione
CID 107531624
1-(2-chloro-4-iodophenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 107604202
1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione
CID 107580171
3-butan-2-yl-1-(4-methyl-3-pyridinyl)piperazine-2,5-dione
CID 64970698
3-butan-2-yl-1-(3-ethylphenyl)piperazine-2,5-dione
CID 64959213
1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64963380
3-butan-2-yl-1-(2,6-difluorophenyl)piperazine-2,5-dione
CID 64960024
1-(5-bromo-2-chlorophenyl)-3-methylpiperazine-2,5-dione
CID 64970237
3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione
CID 66355639
1-(4-bromo-2-ethylphenyl)-3-methylpiperazine-2,5-dione
CID 81290854
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione (CID 64963427) is 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione is CCC(C)C1NC(=O)CN(c2ccc(Br)cc2Cl)C1=O.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione?
The InChIKey is NUGVOKVQIACNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O2/c1-3-8(2)13-14(20)18(7-12(19)17-13)11-5-4-9(15)6-10(11)16/h4-6,8,13H,3,7H2,1-2H3,(H,17,19).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione?
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione has a molecular weight of 359.65 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64963427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).