(3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione

C12H13BrN2O2 — CID 129499398

IUPAC(3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione
SMILESCN1CC(=O)N(C)[C@@H](c2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H13BrN2O2/c1-14-7-10(16)15(2)11(12(14)17)8-3-5-9(13)6-4-8/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyJKDTWQWCSPGCGX-NSHDSACASA-N
MW297.15 g/mol
LogP1.42
Rot. Bonds1

About (3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione

(3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione (PubChem CID 129499398) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione
PubChem CID129499398
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name(3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione
SMILESCN1CC(=O)N(C)[C@@H](c2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H13BrN2O2/c1-14-7-10(16)15(2)11(12(14)17)8-3-5-9(13)6-4-8/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyJKDTWQWCSPGCGX-NSHDSACASA-N
XLogP1.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromophenyl)-1,4-dimethylpiperazine-2,5-dione
CID 121207871
5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one
CID 64654323
5-(4-bromophenyl)-3-(2,5-difluorophenyl)-1-methylimidazolidine-2,4-dione
CID 14998398
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 790607
4-(4-bromophenyl)-3-methyl-1,3-thiazolidin-2-one
CID 175252301
(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 5440903
(5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 1102556
6-(4-bromophenyl)-3-methyl-1,3-oxazinan-2-one
CID 83903277
1-(3-aminopropyl)-4-(4-bromophenyl)-3-methylimidazolidin-2-one
CID 116981441
3-(4-fluorophenyl)-1-methylpiperazine-2,5-dione
CID 45496525
3-[(4-bromophenyl)methyl]-1-methylpiperidine-2,6-dione
CID 14531168
2-[3-(4-bromophenyl)-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 82095143

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione?
The IUPAC name of (3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione (CID 129499398) is (3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for (3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione is CN1CC(=O)N(C)[C@@H](c2ccc(Br)cc2)C1=O.
What is the InChIKey of (3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione?
The InChIKey is JKDTWQWCSPGCGX-NSHDSACASA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-14-7-10(16)15(2)11(12(14)17)8-3-5-9(13)6-4-8/h3-6,11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione?
(3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione has a molecular weight of 297.15 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-1,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 129499398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).