1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C19H15BrN2O5 — CID 3799341

IUPAC1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCBr)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccccc1
InChIInChI=1S/C19H15BrN2O5/c20-9-10-21-16(13-7-4-8-14(11-13)22(26)27)15(18(24)19(21)25)17(23)12-5-2-1-3-6-12/h1-8,11,16,23H,9-10H2
InChIKeyCFIXSQWSESRZFO-UHFFFAOYSA-N
MW431.24 g/mol
LogP3.41
Rot. Bonds5

About 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3799341) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID3799341
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCBr)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccccc1
InChIInChI=1S/C19H15BrN2O5/c20-9-10-21-16(13-7-4-8-14(11-13)22(26)27)15(18(24)19(21)25)17(23)12-5-2-1-3-6-12/h1-8,11,16,23H,9-10H2
InChIKeyCFIXSQWSESRZFO-UHFFFAOYSA-N
XLogP3.41
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443429
4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 6969029
N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 1372706
4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2908305
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 126477588
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98330995
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3130782
(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98329861
2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7349311
(4Z,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6344278
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6060753

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 3799341) is 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCBr)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccccc1.
What is the InChIKey of 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is CFIXSQWSESRZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c20-9-10-21-16(13-7-4-8-14(11-13)22(26)27)15(18(24)19(21)25)17(23)12-5-2-1-3-6-12/h1-8,11,16,23H,9-10H2.
What are the key properties of 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 431.24 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3799341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).