3-benzylidene-4-methylidenepyrrolidine-2,5-dione

C12H9NO2 — CID 88787558

IUPAC3-benzylidene-4-methylidenepyrrolidine-2,5-dione
SMILESC=C1C(=O)NC(=O)C1=Cc1ccccc1
InChIInChI=1S/C12H9NO2/c1-8-10(12(15)13-11(8)14)7-9-5-3-2-4-6-9/h2-7H,1H2,(H,13,14,15)
InChIKeyJPPNCTCVMMOCRU-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.28
Rot. Bonds1

About 3-benzylidene-4-methylidenepyrrolidine-2,5-dione

3-benzylidene-4-methylidenepyrrolidine-2,5-dione (PubChem CID 88787558) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-benzylidene-4-methylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzylidene-4-methylidenepyrrolidine-2,5-dione
PubChem CID88787558
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name3-benzylidene-4-methylidenepyrrolidine-2,5-dione
SMILESC=C1C(=O)NC(=O)C1=Cc1ccccc1
InChIInChI=1S/C12H9NO2/c1-8-10(12(15)13-11(8)14)7-9-5-3-2-4-6-9/h2-7H,1H2,(H,13,14,15)
InChIKeyJPPNCTCVMMOCRU-UHFFFAOYSA-N
XLogP1.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-4-methylidenepyrrolidine-2,5-dione?
The IUPAC name of 3-benzylidene-4-methylidenepyrrolidine-2,5-dione (CID 88787558) is 3-benzylidene-4-methylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzylidene-4-methylidenepyrrolidine-2,5-dione?
The canonical SMILES for 3-benzylidene-4-methylidenepyrrolidine-2,5-dione is C=C1C(=O)NC(=O)C1=Cc1ccccc1.
What is the InChIKey of 3-benzylidene-4-methylidenepyrrolidine-2,5-dione?
The InChIKey is JPPNCTCVMMOCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-8-10(12(15)13-11(8)14)7-9-5-3-2-4-6-9/h2-7H,1H2,(H,13,14,15).
What are the key properties of 3-benzylidene-4-methylidenepyrrolidine-2,5-dione?
3-benzylidene-4-methylidenepyrrolidine-2,5-dione has a molecular weight of 199.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-4-methylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 88787558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).