(3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione

C13H12ClNO2 — CID 175653564

IUPAC(3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C/C(=C\CCl)C2=O)cc1
InChIInChI=1S/C13H12ClNO2/c1-9-2-4-11(5-3-9)15-12(16)8-10(6-7-14)13(15)17/h2-6H,7-8H2,1H3/b10-6+
InChIKeyLLWAMVKIRWUFDB-UXBLZVDNSA-N
MW249.70 g/mol
LogP2.42
Rot. Bonds2

About (3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione

(3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 175653564) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is (3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID175653564
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name(3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C/C(=C\CCl)C2=O)cc1
InChIInChI=1S/C13H12ClNO2/c1-9-2-4-11(5-3-9)15-12(16)8-10(6-7-14)13(15)17/h2-6H,7-8H2,1H3/b10-6+
InChIKeyLLWAMVKIRWUFDB-UXBLZVDNSA-N
XLogP2.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 175653564) is (3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C/C(=C\CCl)C2=O)cc1.
What is the InChIKey of (3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is LLWAMVKIRWUFDB-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-9-2-4-11(5-3-9)15-12(16)8-10(6-7-14)13(15)17/h2-6H,7-8H2,1H3/b10-6+.
What are the key properties of (3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
(3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 249.70 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 175653564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).