ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate

C11H11BrN2O2 — CID 104800760

IUPACethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1ccc(Br)cn1
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)8(6-13)5-10-4-3-9(12)7-14-10/h3-4,7-8H,2,5H2,1H3
InChIKeyWXCKNZSSWUYCAM-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.09
Rot. Bonds4

About ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate

ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate (PubChem CID 104800760) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate
PubChem CID104800760
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Nameethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1ccc(Br)cn1
InChIInChI=1S/C11H11BrN2O2/c1-2-16-11(15)8(6-13)5-10-4-3-9(12)7-14-10/h3-4,7-8H,2,5H2,1H3
InChIKeyWXCKNZSSWUYCAM-UHFFFAOYSA-N
XLogP2.09
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate
CID 98041403
ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate
CID 104797580
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
CID 104797590
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate
CID 82350262
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592
1-(5-bromo-2-pyridinyl)-3-methylpentan-2-ol
CID 104800109
1-(5-bromo-2-pyridinyl)hexane-2,3-diol
CID 103454775
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
ethyl 3-(2-chloro-4-methylphenyl)-2-cyanopropanoate
CID 106865462
ethyl 2-cyano-4-pyridin-2-ylbutanoate
CID 14942477

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate?
The IUPAC name of ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate (CID 104800760) is ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate?
The canonical SMILES for ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate is CCOC(=O)C(C#N)Cc1ccc(Br)cn1.
What is the InChIKey of ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate?
The InChIKey is WXCKNZSSWUYCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-2-16-11(15)8(6-13)5-10-4-3-9(12)7-14-10/h3-4,7-8H,2,5H2,1H3.
What are the key properties of ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate?
ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate has a molecular weight of 283.12 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate is sourced from PubChem (CID 104800760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).