2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile

C19H13ClN2O3 — CID 138858221

IUPAC2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile
SMILESN#CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccccc1
InChIInChI=1S/C19H13ClN2O3/c20-14-8-6-13(7-9-14)17(23)15-16(12-4-2-1-3-5-12)22(11-10-21)19(25)18(15)24/h1-9,16,23H,11H2/b17-15+
InChIKeyAFSTWAAVIIGJFW-BMRADRMJSA-N
MW352.78 g/mol
LogP3.29
Rot. Bonds3

About 2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile

2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile (PubChem CID 138858221) has the molecular formula C19H13ClN2O3 and a molecular weight of 352.78 g/mol. Its IUPAC name is 2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile
PubChem CID138858221
Molecular FormulaC19H13ClN2O3
Molecular Weight352.78 g/mol
Exact Mass352.06
IUPAC Name2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile
SMILESN#CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccccc1
InChIInChI=1S/C19H13ClN2O3/c20-14-8-6-13(7-9-14)17(23)15-16(12-4-2-1-3-5-12)22(11-10-21)19(25)18(15)24/h1-9,16,23H,11H2/b17-15+
InChIKeyAFSTWAAVIIGJFW-BMRADRMJSA-N
XLogP3.29
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842881
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(3,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842888
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-[2-(3-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 126842870
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3,5-difluorophenyl)methyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842877
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 126842880
4-benzoyl-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CID 5310892
4-(4-Bromo-benzoyl)-5-(4-chloro-phenyl)-3-hydroxy-1-methyl-1,5-dihydro-pyrrol-2-one
CID 5336934
4-{(3E)-3-[(4-chlorophenyl)(hydroxy)methylidene]-4,5-dioxo-2-phenylpyrrolidin-1-yl}butanoic acid
CID 5911039
4-benzoyl-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 5310785
1-(2-(dimethylamino)ethyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-phenyl-1H-pyrrol-2(5H)-one
CID 5389270
5-(4-Chloro-phenyl)-4-(4-fluoro-benzoyl)-3-hydroxy-1-(3-morpholin-4-yl-propyl)-1,5-dihydro-pyrrol-2-one
CID 6201352
(4E)-5-(3,5-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
CID 52937318

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile (CID 138858221) is 2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile is N#CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccccc1.
What is the InChIKey of 2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile?
The InChIKey is AFSTWAAVIIGJFW-BMRADRMJSA-N. The full InChI is InChI=1S/C19H13ClN2O3/c20-14-8-6-13(7-9-14)17(23)15-16(12-4-2-1-3-5-12)22(11-10-21)19(25)18(15)24/h1-9,16,23H,11H2/b17-15+.
What are the key properties of 2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile?
2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile has a molecular weight of 352.78 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 138858221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).