1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione

C13H10Cl2N2O3 — CID 54072145

IUPAC1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2c(Cl)cccc2Cl)C1=O
InChIInChI=1S/C13H10Cl2N2O3/c1-7(18)17-6-12(19)16-11(13(17)20)5-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3,(H,16,19)
InChIKeyMHEKABIHDCKUFP-UHFFFAOYSA-N
MW313.14 g/mol
LogP1.84
Rot. Bonds1

About 1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione

1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione (PubChem CID 54072145) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
PubChem CID54072145
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2c(Cl)cccc2Cl)C1=O
InChIInChI=1S/C13H10Cl2N2O3/c1-7(18)17-6-12(19)16-11(13(17)20)5-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3,(H,16,19)
InChIKeyMHEKABIHDCKUFP-UHFFFAOYSA-N
XLogP1.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of 1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione (CID 54072145) is 1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)NC(=Cc2c(Cl)cccc2Cl)C1=O.
What is the InChIKey of 1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione?
The InChIKey is MHEKABIHDCKUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-7(18)17-6-12(19)16-11(13(17)20)5-8-9(14)3-2-4-10(8)15/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of 1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione?
1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione has a molecular weight of 313.14 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 54072145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).