4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione

C11H12ClN3O2 — CID 113334383

IUPAC4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione
SMILESCc1cc(N)c(Cl)cc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H12ClN3O2/c1-6-2-8(13)7(12)3-9(6)15-4-10(16)14-11(17)5-15/h2-3H,4-5,13H2,1H3,(H,14,16,17)
InChIKeyOZRLJPSMQYOAOA-UHFFFAOYSA-N
MW253.69 g/mol
LogP0.69
Rot. Bonds1

About 4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione

4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione (PubChem CID 113334383) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione
PubChem CID113334383
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione
SMILESCc1cc(N)c(Cl)cc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C11H12ClN3O2/c1-6-2-8(13)7(12)3-9(6)15-4-10(16)14-11(17)5-15/h2-3H,4-5,13H2,1H3,(H,14,16,17)
InChIKeyOZRLJPSMQYOAOA-UHFFFAOYSA-N
XLogP0.69
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 50.69
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione?
The IUPAC name of 4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione (CID 113334383) is 4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione?
The canonical SMILES for 4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione is Cc1cc(N)c(Cl)cc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione?
The InChIKey is OZRLJPSMQYOAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-6-2-8(13)7(12)3-9(6)15-4-10(16)14-11(17)5-15/h2-3H,4-5,13H2,1H3,(H,14,16,17).
What are the key properties of 4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione?
4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione has a molecular weight of 253.69 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-chloro-2-methylphenyl)piperazine-2,6-dione is sourced from PubChem (CID 113334383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).