ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate

C11H12BrNO2 — CID 170797160

IUPACethyl 4-(2-bromo-3-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cccnc1Br
InChIInChI=1S/C11H12BrNO2/c1-2-15-10(14)7-3-5-9-6-4-8-13-11(9)12/h3-6,8H,2,7H2,1H3
InChIKeySKGQGMOFGNRMBW-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.81
Rot. Bonds4

About ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate

ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate (PubChem CID 170797160) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-3-pyridinyl)but-3-enoate
PubChem CID170797160
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Nameethyl 4-(2-bromo-3-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cccnc1Br
InChIInChI=1S/C11H12BrNO2/c1-2-15-10(14)7-3-5-9-6-4-8-13-11(9)12/h3-6,8H,2,7H2,1H3
InChIKeySKGQGMOFGNRMBW-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-fluoro-3-pyridinyl)but-3-enoate
CID 170795596
ethyl 4-(3-hydroxy-2-pyridinyl)but-3-enoate
CID 170795623
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-isoquinolin-1-ylbut-3-enoate
CID 170796327
ethyl 4-(2-acetamidophenyl)but-3-enoate
CID 170796592
ethyl 4-[2-(2-hydroxyethyl)phenyl]but-3-enoate
CID 170796058
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854
ethyl 4-(2-chloro-3-fluoro-4-pyridinyl)but-3-enoate
CID 170797201
ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate
CID 170797174
ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
CID 170795687
3-(2-bromo-3-pyridinyl)prop-2-enamide
CID 169482701
3-(4-ethoxy-4-oxobut-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 170796559

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate (CID 170797160) is ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate is CCOC(=O)CC=Cc1cccnc1Br.
What is the InChIKey of ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate?
The InChIKey is SKGQGMOFGNRMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-15-10(14)7-3-5-9-6-4-8-13-11(9)12/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate?
ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate has a molecular weight of 270.13 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate is sourced from PubChem (CID 170797160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).