(3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione

C12H12N2O2 — CID 5310689

IUPAC(3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C/NCc2ccccc2)C(=O)N1
InChIInChI=1S/C12H12N2O2/c15-11-6-10(12(16)14-11)8-13-7-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H,14,15,16)/b10-8-
InChIKeySEFNREINSJIMPW-NTMALXAHSA-N
MW216.24 g/mol
LogP0.71
Rot. Bonds3

About (3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione

(3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione (PubChem CID 5310689) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione
PubChem CID5310689
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C/NCc2ccccc2)C(=O)N1
InChIInChI=1S/C12H12N2O2/c15-11-6-10(12(16)14-11)8-13-7-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H,14,15,16)/b10-8-
InChIKeySEFNREINSJIMPW-NTMALXAHSA-N
XLogP0.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione (CID 5310689) is (3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C/NCc2ccccc2)C(=O)N1.
What is the InChIKey of (3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione?
The InChIKey is SEFNREINSJIMPW-NTMALXAHSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-11-6-10(12(16)14-11)8-13-7-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H,14,15,16)/b10-8-.
What are the key properties of (3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione?
(3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione has a molecular weight of 216.24 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(benzylamino)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 5310689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).