(2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C13H9Cl2NO4 — CID 102534806

IUPAC(2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)ON1C(=O)CCC1=O
InChIInChI=1S/C13H9Cl2NO4/c14-9-3-1-8(10(15)7-9)2-6-13(19)20-16-11(17)4-5-12(16)18/h1-3,6-7H,4-5H2/b6-2+
InChIKeyTXFPTBYWGAUOHR-QHHAFSJGSA-N
MW314.12 g/mol
LogP2.61
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate

(2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 102534806) has the molecular formula C13H9Cl2NO4 and a molecular weight of 314.12 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID102534806
Molecular FormulaC13H9Cl2NO4
Molecular Weight314.12 g/mol
Exact Mass312.99
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)ON1C(=O)CCC1=O
InChIInChI=1S/C13H9Cl2NO4/c14-9-3-1-8(10(15)7-9)2-6-13(19)20-16-11(17)4-5-12(16)18/h1-3,6-7H,4-5H2/b6-2+
InChIKeyTXFPTBYWGAUOHR-QHHAFSJGSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-(2-chlorophenyl)prop-2-enoate
CID 4777919
bis(2,5-dioxopyrrolidin-1-yl) (Z)-but-2-enedioate
CID 121006912
(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118679067
(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 723876
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2421425
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrolidin-1-yl)oxyprop-2-enoate
CID 131637407
(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoic acid
CID 87272120
(2,5-dioxopyrrolidin-1-yl) (E)-3-[2-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 118656743

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 102534806) is (2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1Cl)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is TXFPTBYWGAUOHR-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H9Cl2NO4/c14-9-3-1-8(10(15)7-9)2-6-13(19)20-16-11(17)4-5-12(16)18/h1-3,6-7H,4-5H2/b6-2+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
(2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 314.12 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 102534806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).