5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate

C24H31Br3F2N2O6 — CID 164990713

IUPAC5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate
SMILESCCOC(=O)C(Br)C(C)C.CCOC(=O)C(C(C)C)n1cc(Br)cc(F)c1=O.O=c1[nH]cc(Br)cc1F
InChIInChI=1S/C12H15BrFNO3.C7H13BrO2.C5H3BrFNO/c1-4-18-12(17)10(7(2)3)15-6-8(13)5-9(14)11(15)16;1-4-10-7(9)6(8)5(2)3;6-3-1-4(7)5(9)8-2-3/h5-7,10H,4H2,1-3H3;5-6H,4H2,1-3H3;1-2H,(H,8,9)
InChIKeyGUWRJIZCEGBLQG-UHFFFAOYSA-N
MW721.23 g/mol
LogP5.76
Rot. Bonds7

About 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate

5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate (PubChem CID 164990713) has the molecular formula C24H31Br3F2N2O6 and a molecular weight of 721.23 g/mol. Its IUPAC name is 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate.

Molecular Properties

Compound Name5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate
PubChem CID164990713
Molecular FormulaC24H31Br3F2N2O6
Molecular Weight721.23 g/mol
Exact Mass717.97
IUPAC Name5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate
SMILESCCOC(=O)C(Br)C(C)C.CCOC(=O)C(C(C)C)n1cc(Br)cc(F)c1=O.O=c1[nH]cc(Br)cc1F
InChIInChI=1S/C12H15BrFNO3.C7H13BrO2.C5H3BrFNO/c1-4-18-12(17)10(7(2)3)15-6-8(13)5-9(14)11(15)16;1-4-10-7(9)6(8)5(2)3;6-3-1-4(7)5(9)8-2-3/h5-7,10H,4H2,1-3H3;5-6H,4H2,1-3H3;1-2H,(H,8,9)
InChIKeyGUWRJIZCEGBLQG-UHFFFAOYSA-N
XLogP5.76
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.23
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate
CID 165092609
ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-3-methylbutanoate;ethyl 2-[3-fluoro-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-3-methylbutanoate;3-fluoroazetidine;hydrochloride
CID 165070786
4-bromo-1-(1-ethoxy-1-oxopropan-2-yl)pyrrole-2-carboxylic acid
CID 114604406
ethyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate
CID 70374324
ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 139579791
ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate;ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)pentanoate;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
CID 160855737
ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 70316429
ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate
CID 65469572
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
propan-2-yl 5-bromo-2-oxo-1H-pyridine-3-carboxylate
CID 133056794

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate?
The IUPAC name of 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate (CID 164990713) is 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate.
What is the SMILES notation for 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate?
The canonical SMILES for 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate is CCOC(=O)C(Br)C(C)C.CCOC(=O)C(C(C)C)n1cc(Br)cc(F)c1=O.O=c1[nH]cc(Br)cc1F.
What is the InChIKey of 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate?
The InChIKey is GUWRJIZCEGBLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3.C7H13BrO2.C5H3BrFNO/c1-4-18-12(17)10(7(2)3)15-6-8(13)5-9(14)11(15)16;1-4-10-7(9)6(8)5(2)3;6-3-1-4(7)5(9)8-2-3/h5-7,10H,4H2,1-3H3;5-6H,4H2,1-3H3;1-2H,(H,8,9).
What are the key properties of 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate?
5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate has a molecular weight of 721.23 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-3-methylbutanoate;ethyl 2-bromo-3-methylbutanoate is sourced from PubChem (CID 164990713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).