ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate

C10H9BrN2O2 — CID 133098215

IUPACethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cncc(C#N)c1Br
InChIInChI=1S/C10H9BrN2O2/c1-2-15-9(14)3-7-5-13-6-8(4-12)10(7)11/h5-6H,2-3H2,1H3
InChIKeyZJUJLNMBCVACAH-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.82
Rot. Bonds3

About ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate

ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate (PubChem CID 133098215) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate
PubChem CID133098215
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Nameethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cncc(C#N)c1Br
InChIInChI=1S/C10H9BrN2O2/c1-2-15-9(14)3-7-5-13-6-8(4-12)10(7)11/h5-6H,2-3H2,1H3
InChIKeyZJUJLNMBCVACAH-UHFFFAOYSA-N
XLogP1.82
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-amino-5-cyano-3-pyridinyl)acetate
CID 133098447
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-(5-cyano-2-methyl-4-pyridinyl)acetate
CID 133097335
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-[2-bromo-4-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638788
methyl 2-(5-cyano-4-methyl-3-pyridinyl)acetate
CID 130967534
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[3-bromo-2-(chloromethyl)-4-cyanophenyl]acetate
CID 134652438
ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652743
ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029566
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate?
The IUPAC name of ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate (CID 133098215) is ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate is CCOC(=O)Cc1cncc(C#N)c1Br.
What is the InChIKey of ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate?
The InChIKey is ZJUJLNMBCVACAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-2-15-9(14)3-7-5-13-6-8(4-12)10(7)11/h5-6H,2-3H2,1H3.
What are the key properties of ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate?
ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate has a molecular weight of 269.10 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-5-cyano-3-pyridinyl)acetate is sourced from PubChem (CID 133098215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).