4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione

C11H12BrN3O2 — CID 114048525

IUPAC4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione
SMILESNc1cccc(CN2CC(=O)NC(=O)C2)c1Br
InChIInChI=1S/C11H12BrN3O2/c12-11-7(2-1-3-8(11)13)4-15-5-9(16)14-10(17)6-15/h1-3H,4-6,13H2,(H,14,16,17)
InChIKeyBVQUGRKAIPJGIS-UHFFFAOYSA-N
MW298.14 g/mol
LogP0.49
Rot. Bonds2

About 4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione

4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione (PubChem CID 114048525) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione
PubChem CID114048525
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione
SMILESNc1cccc(CN2CC(=O)NC(=O)C2)c1Br
InChIInChI=1S/C11H12BrN3O2/c12-11-7(2-1-3-8(11)13)4-15-5-9(16)14-10(17)6-15/h1-3H,4-6,13H2,(H,14,16,17)
InChIKeyBVQUGRKAIPJGIS-UHFFFAOYSA-N
XLogP0.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-aminophenyl)methyl]piperazine-2,6-dione
CID 66085238
2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 114048541
2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
CID 114048476
1-[(3-amino-2-bromophenyl)methyl]pyrimidine-2,4-dione
CID 114048549
4-[(2-hydrazinyl-3-pyridinyl)methyl]piperazine-2,6-dione
CID 66062201
4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline
CID 114048479
4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione
CID 66082913
2-amino-6-[(3-oxopiperazin-1-yl)methyl]benzoic acid
CID 104824232
4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione
CID 66084854
2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline
CID 114048533
4-[(3-ethyl-2-pyridinyl)methyl]piperazine-2,6-dione
CID 82754494

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione?
The IUPAC name of 4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione (CID 114048525) is 4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione is Nc1cccc(CN2CC(=O)NC(=O)C2)c1Br.
What is the InChIKey of 4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione?
The InChIKey is BVQUGRKAIPJGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c12-11-7(2-1-3-8(11)13)4-15-5-9(16)14-10(17)6-15/h1-3H,4-6,13H2,(H,14,16,17).
What are the key properties of 4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione?
4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione has a molecular weight of 298.14 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 114048525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).