1-(3-amino-4-methylphenyl)piperazine-2,5-dione

C11H13N3O2 — CID 82512730

IUPAC1-(3-amino-4-methylphenyl)piperazine-2,5-dione
SMILESCc1ccc(N2CC(=O)NCC2=O)cc1N
InChIInChI=1S/C11H13N3O2/c1-7-2-3-8(4-9(7)12)14-6-10(15)13-5-11(14)16/h2-4H,5-6,12H2,1H3,(H,13,15)
InChIKeyMCINSBRAFAPPPY-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.04
Rot. Bonds1

About 1-(3-amino-4-methylphenyl)piperazine-2,5-dione

1-(3-amino-4-methylphenyl)piperazine-2,5-dione (PubChem CID 82512730) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)piperazine-2,5-dione
PubChem CID82512730
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-(3-amino-4-methylphenyl)piperazine-2,5-dione
SMILESCc1ccc(N2CC(=O)NCC2=O)cc1N
InChIInChI=1S/C11H13N3O2/c1-7-2-3-8(4-9(7)12)14-6-10(15)13-5-11(14)16/h2-4H,5-6,12H2,1H3,(H,13,15)
InChIKeyMCINSBRAFAPPPY-UHFFFAOYSA-N
XLogP0.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)piperazine-2,5-dione?
The IUPAC name of 1-(3-amino-4-methylphenyl)piperazine-2,5-dione (CID 82512730) is 1-(3-amino-4-methylphenyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)piperazine-2,5-dione?
The canonical SMILES for 1-(3-amino-4-methylphenyl)piperazine-2,5-dione is Cc1ccc(N2CC(=O)NCC2=O)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)piperazine-2,5-dione?
The InChIKey is MCINSBRAFAPPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7-2-3-8(4-9(7)12)14-6-10(15)13-5-11(14)16/h2-4H,5-6,12H2,1H3,(H,13,15).
What are the key properties of 1-(3-amino-4-methylphenyl)piperazine-2,5-dione?
1-(3-amino-4-methylphenyl)piperazine-2,5-dione has a molecular weight of 219.24 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)piperazine-2,5-dione is sourced from PubChem (CID 82512730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).