ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate

C10H9Br2NO2 — CID 68764811

IUPACethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(Br)cncc1Br
InChIInChI=1S/C10H9Br2NO2/c1-2-15-10(14)4-3-7-8(11)5-13-6-9(7)12/h3-6H,2H2,1H3
InChIKeyRQROIMZIDFBBQD-UHFFFAOYSA-N
MW335.00 g/mol
LogP3.18
Rot. Bonds3

About ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate

ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate (PubChem CID 68764811) has the molecular formula C10H9Br2NO2 and a molecular weight of 335.00 g/mol. Its IUPAC name is ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
PubChem CID68764811
Molecular FormulaC10H9Br2NO2
Molecular Weight335.00 g/mol
Exact Mass332.90
IUPAC Nameethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(Br)cncc1Br
InChIInChI=1S/C10H9Br2NO2/c1-2-15-10(14)4-3-7-8(11)5-13-6-9(7)12/h3-6H,2H2,1H3
InChIKeyRQROIMZIDFBBQD-UHFFFAOYSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.00
LogP ≤ 53.18
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

ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate
CID 37030098
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
3-(3,5-dibromo-4-pyridinyl)prop-2-enamide
CID 169482978
ethyl (E)-3-(5-bromopyrazin-2-yl)prop-2-enoate
CID 53259408
ethyl (Z)-3-(2,3,5,6-tetrafluoro-4-methylphenyl)prop-2-enoate
CID 59021300
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 134511046
ethyl 3-(3-bromofuran-2-yl)prop-2-enoate
CID 105422223
ethyl 3-pyrazin-2-ylprop-2-enoate
CID 123243841
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate (CID 68764811) is ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate is CCOC(=O)C=Cc1c(Br)cncc1Br.
What is the InChIKey of ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate?
The InChIKey is RQROIMZIDFBBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2NO2/c1-2-15-10(14)4-3-7-8(11)5-13-6-9(7)12/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate?
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate has a molecular weight of 335.00 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate is sourced from PubChem (CID 68764811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).