4-benzylidenepyrazolidine-3,5-dione

C10H8N2O2 — CID 68539282

IUPAC4-benzylidenepyrazolidine-3,5-dione
SMILESO=C1NNC(=O)C1=Cc1ccccc1
InChIInChI=1S/C10H8N2O2/c13-9-8(10(14)12-11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,13)(H,12,14)
InChIKeyUIMQAKUXQUHPRT-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.23
Rot. Bonds1

About 4-benzylidenepyrazolidine-3,5-dione

4-benzylidenepyrazolidine-3,5-dione (PubChem CID 68539282) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 4-benzylidenepyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-benzylidenepyrazolidine-3,5-dione
PubChem CID68539282
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name4-benzylidenepyrazolidine-3,5-dione
SMILESO=C1NNC(=O)C1=Cc1ccccc1
InChIInChI=1S/C10H8N2O2/c13-9-8(10(14)12-11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,13)(H,12,14)
InChIKeyUIMQAKUXQUHPRT-UHFFFAOYSA-N
XLogP0.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzylidenepyrazolidine-3,5-dione?
The IUPAC name of 4-benzylidenepyrazolidine-3,5-dione (CID 68539282) is 4-benzylidenepyrazolidine-3,5-dione.
What is the SMILES notation for 4-benzylidenepyrazolidine-3,5-dione?
The canonical SMILES for 4-benzylidenepyrazolidine-3,5-dione is O=C1NNC(=O)C1=Cc1ccccc1.
What is the InChIKey of 4-benzylidenepyrazolidine-3,5-dione?
The InChIKey is UIMQAKUXQUHPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c13-9-8(10(14)12-11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,13)(H,12,14).
What are the key properties of 4-benzylidenepyrazolidine-3,5-dione?
4-benzylidenepyrazolidine-3,5-dione has a molecular weight of 188.19 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidenepyrazolidine-3,5-dione is sourced from PubChem (CID 68539282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).