ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate

C10H9BrFNO2 — CID 170618956

IUPACethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C/c1ccc(Br)cn1
InChIInChI=1S/C10H9BrFNO2/c1-2-15-10(14)9(12)5-8-4-3-7(11)6-13-8/h3-6H,2H2,1H3/b9-5-
InChIKeySPCSVCOGHSEZMN-UITAMQMPSA-N
MW274.09 g/mol
LogP2.72
Rot. Bonds3

About ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate

ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate (PubChem CID 170618956) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate
PubChem CID170618956
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Nameethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C/c1ccc(Br)cn1
InChIInChI=1S/C10H9BrFNO2/c1-2-15-10(14)9(12)5-8-4-3-7(11)6-13-8/h3-6H,2H2,1H3/b9-5-
InChIKeySPCSVCOGHSEZMN-UITAMQMPSA-N
XLogP2.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 170619052
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ethyl (Z)-2-fluoro-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 170619156
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
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ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
ethyl (Z)-2-fluoro-3-(3-fluorophenyl)prop-2-enoate
CID 641319
sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride
CID 173046033
ethyl (2E)-2-[(5-bromo-2-pyridinyl)-hydroxymethylidene]-3-iminobutanoate
CID 155009615
ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104800760
methyl (E)-5-(5-bromo-2-pyridinyl)pent-4-enoate
CID 142133740

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate (CID 170618956) is ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate is CCOC(=O)/C(F)=C/c1ccc(Br)cn1.
What is the InChIKey of ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate?
The InChIKey is SPCSVCOGHSEZMN-UITAMQMPSA-N. The full InChI is InChI=1S/C10H9BrFNO2/c1-2-15-10(14)9(12)5-8-4-3-7(11)6-13-8/h3-6H,2H2,1H3/b9-5-.
What are the key properties of ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate?
ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate has a molecular weight of 274.09 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 170618956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).