(3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione

C12H12N2O3 — CID 6374432

IUPAC(3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
SMILESCOc1ccc(/C=C2/NC(=O)CNC2=O)cc1
InChIInChI=1S/C12H12N2O3/c1-17-9-4-2-8(3-5-9)6-10-12(16)13-7-11(15)14-10/h2-6H,7H2,1H3,(H,13,16)(H,14,15)/b10-6+
InChIKeyQDPUYZBFCQWKBG-UXBLZVDNSA-N
MW232.24 g/mol
LogP0.28
Rot. Bonds2

About (3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione

(3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione (PubChem CID 6374432) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
PubChem CID6374432
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
SMILESCOc1ccc(/C=C2/NC(=O)CNC2=O)cc1
InChIInChI=1S/C12H12N2O3/c1-17-9-4-2-8(3-5-9)6-10-12(16)13-7-11(15)14-10/h2-6H,7H2,1H3,(H,13,16)(H,14,15)/b10-6+
InChIKeyQDPUYZBFCQWKBG-UXBLZVDNSA-N
XLogP0.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.28
H-Bond Donors ≤ 52
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 (3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione (CID 6374432) is (3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione is COc1ccc(/C=C2/NC(=O)CNC2=O)cc1.
What is the InChIKey of (3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione?
The InChIKey is QDPUYZBFCQWKBG-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-9-4-2-8(3-5-9)6-10-12(16)13-7-11(15)14-10/h2-6H,7H2,1H3,(H,13,16)(H,14,15)/b10-6+.
What are the key properties of (3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione?
(3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione has a molecular weight of 232.24 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 6374432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).