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

C11H11BrN2O2 — CID 104572258

IUPACethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1ccc(Br)cn1
InChIInChI=1S/C11H11BrN2O2/c1-3-16-10(15)11(2,7-13)9-5-4-8(12)6-14-9/h4-6H,3H2,1-2H3
InChIKeyZVMPDQWGUFRQPF-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.19
Rot. Bonds3

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

ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate (PubChem CID 104572258) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate
PubChem CID104572258
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Nameethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1ccc(Br)cn1
InChIInChI=1S/C11H11BrN2O2/c1-3-16-10(15)11(2,7-13)9-5-4-8(12)6-14-9/h4-6H,3H2,1-2H3
InChIKeyZVMPDQWGUFRQPF-UHFFFAOYSA-N
XLogP2.19
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)propanoate
CID 104572268
ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate
CID 104572337
ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
CID 104572310
ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate
CID 170737601
ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
CID 103519861
ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104800760
2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 104814227
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2,2-difluoropropanoate;hydrochloride
CID 171240728
ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
CID 20532025
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
ethyl 2-cyano-2-(5,6-dimethyl-1,2,4-triazin-3-yl)propanoate
CID 114788106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate?
The IUPAC name of ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate (CID 104572258) is ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate?
The canonical SMILES for ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate is CCOC(=O)C(C)(C#N)c1ccc(Br)cn1.
What is the InChIKey of ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate?
The InChIKey is ZVMPDQWGUFRQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-3-16-10(15)11(2,7-13)9-5-4-8(12)6-14-9/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate?
ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate has a molecular weight of 283.12 g/mol, XLogP of 2.19, 3 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-pyridinyl)-2-cyanopropanoate is sourced from PubChem (CID 104572258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).