5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one

C13H12BrNO3 — CID 176517711

IUPAC5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one
SMILESCCOC1C(=C=O)C(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c1-2-18-12-10(7-16)13(17)15-11(12)8-3-5-9(14)6-4-8/h3-6,11-12H,2H2,1H3,(H,15,17)
InChIKeyJKNVFLJAKXUOSZ-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.78
Rot. Bonds3

About 5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one

5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one (PubChem CID 176517711) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one
PubChem CID176517711
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one
SMILESCCOC1C(=C=O)C(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c1-2-18-12-10(7-16)13(17)15-11(12)8-3-5-9(14)6-4-8/h3-6,11-12H,2H2,1H3,(H,15,17)
InChIKeyJKNVFLJAKXUOSZ-UHFFFAOYSA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (4R,5R,6R)-4-(4-bromophenyl)-6-hydroxy-1-methyl-2-oxo-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1189262
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
(4S,5R)-4-(4-bromophenyl)-5-methyl-3-methylidenepyrrolidin-2-one
CID 24905549
(5S,6S)-5-amino-6-(4-bromophenyl)piperidin-2-one
CID 67311120
2-(4-bromophenyl)-1,3-dioxolane;ethyl formate
CID 174654427
pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167715
(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazole
CID 91241481
5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione
CID 79429863
ethyl 2-[3-(4-bromophenyl)cyclobutyl]acetate
CID 135741391
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one?
The IUPAC name of 5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one (CID 176517711) is 5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one?
The canonical SMILES for 5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one is CCOC1C(=C=O)C(=O)NC1c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one?
The InChIKey is JKNVFLJAKXUOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-18-12-10(7-16)13(17)15-11(12)8-3-5-9(14)6-4-8/h3-6,11-12H,2H2,1H3,(H,15,17).
What are the key properties of 5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one?
5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one has a molecular weight of 310.15 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one is sourced from PubChem (CID 176517711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).