ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate

C13H13BrFNO3 — CID 91516501

IUPACethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate
SMILESCCC=C(C(=O)OCC)C(=O)c1cc(Br)cnc1F
InChIInChI=1S/C13H13BrFNO3/c1-3-5-9(13(18)19-4-2)11(17)10-6-8(14)7-16-12(10)15/h5-7H,3-4H2,1-2H3
InChIKeyADTVJBVXRCGISN-UHFFFAOYSA-N
MW330.15 g/mol
LogP3.07
Rot. Bonds5

About ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate

ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate (PubChem CID 91516501) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate
PubChem CID91516501
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Nameethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate
SMILESCCC=C(C(=O)OCC)C(=O)c1cc(Br)cnc1F
InChIInChI=1S/C13H13BrFNO3/c1-3-5-9(13(18)19-4-2)11(17)10-6-8(14)7-16-12(10)15/h5-7H,3-4H2,1-2H3
InChIKeyADTVJBVXRCGISN-UHFFFAOYSA-N
XLogP3.07
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-bromopyridine-3-carboxylate
CID 140785
3-Pyridinepropanoic acid, beta-oxo-, methyl ester
CID 108645
2-(4-Bromophenyl)-2-oxoethyl nicotinate
CID 765179
Ethyl 3-oxo-3-(pyridin-3-yl)propanoate
CID 222197
[2-(4-Ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2458500
Methyl 5-bromonicotinoylacetate
CID 2736828
Methyl 5-bromo-6-fluoropyridine-3-carboxylate
CID 21300370
tert-Butyl 3-oxo-3-(pyridin-3-yl)propanoate
CID 22925074
Methyl 5-bromo-2-fluoronicotinate
CID 45588056
Methyl 6-bromo-5-fluoronicotinate
CID 46311203
3-(5-Fluoro-3-pyridinyl)-3-oxopropanoic acid
CID 20031434
Ethyl 3-(6-fluoropyridin-3-yl)-3-oxopropionate
CID 22262086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate?
The IUPAC name of ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate (CID 91516501) is ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate.
What is the SMILES notation for ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate?
The canonical SMILES for ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate is CCC=C(C(=O)OCC)C(=O)c1cc(Br)cnc1F.
What is the InChIKey of ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate?
The InChIKey is ADTVJBVXRCGISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-3-5-9(13(18)19-4-2)11(17)10-6-8(14)7-16-12(10)15/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate?
ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate has a molecular weight of 330.15 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate is sourced from PubChem (CID 91516501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).